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Also known as: 2952589-57-8, Lonitoclax [inn], 76nbc3x6a3, Orb2944352, Schembl25381975, Schembl30442810

Molecular Formula

C₄₃H₄₅ClN₄O₅

Molecular Weight

733.3 g/mol

InChI Key

CEWHUBSABMOQQC-DHUJRADRSA-N

FDA UNII

76NBC3X6A3

1 2D Structure

Lonitoclax

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide

2.1.2 InChI

InChI=1S/C43H45ClN4O5/c1-28-31(10-7-11-41(28)52-4)25-47(34-13-15-36(49)16-14-34)43(51)38-24-40(45(3)29(38)2)39-23-33(44)12-17-37(39)42(50)48-26-32-9-6-5-8-30(32)22-35(48)27-46-18-20-53-21-19-46/h5-17,23-24,35,49H,18-22,25-27H2,1-4H3/t35-/m0/s1

2.1.3 InChI Key

CEWHUBSABMOQQC-DHUJRADRSA-N

2.2 Other Identifiers

2.2.1 UNII

76NBC3X6A3

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2952589-57-8

2. Lonitoclax [inn]

3. 76nbc3x6a3

4. Orb2944352

5. Schembl25381975

6. Schembl30442810

7. Hy-168983

8. 1h-pyrrole-3-carboxamide, 5-[5-chloro-2-[[(3s)-3,4-dihydro-3-(4-morpholinylmethyl)-2(1h)-isoquinolinyl]carbonyl]phenyl]-n-(4-hydroxyphenyl)-n-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-

9. 5-(5-chloro-2-(((3s)-3-(morpholin-4-ylmethyl)-3,4-dihydroisoquinolin-2-(1-h)-yl)carbonyl)phenyl)-n-4-hydroxyphenyl)-n-(3-methoxy-2-methylbenzyl)-1,2-dimethyl-1h-pyrrole-3-carboxamide

10. 5-{5-chloro-2-[(3s)-3-[(morpholin-4-yl)methyl]-3,4-dihydroisoquinoline-2(1h)-carbonyl]phenyl}-n-(4-hydroxyphenyl)-n-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-1h-pyrrole-3-carboxamide

2.4 Create Date

2023-11-09

3 Chemical and Physical Properties

Molecular Formula	C₄₃H₄₅ClN₄O₅
Molecular Weight	733.3 g/mol
XLogP3	6.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	87.5
Heavy Atom Count	53
Formal Charge	0
Complexity	1210
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1