KBP-5074

Synopsis, Chemistry

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Also known as: Kbp-5074

Molecular Formula

C₂₈H₃₀ClN₅O₂

Molecular Weight

504.0 g/mol

InChI Key

UXHQLGLGLZKHTC-AMGIVPHBSA-N

1 2D Structure

KBP-5074

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(3S,3aS)-3-cyclopentyl-7-(4-hydroxypiperidine-1-carbonyl)-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinolin-2-yl]-2-chlorobenzonitrile

2.1.2 InChI

InChI=1S/C28H30ClN5O2/c29-23-15-19(6-5-18(23)16-30)34-27(17-3-1-2-4-17)22-8-9-24-21(26(22)32-34)7-10-25(31-24)28(36)33-13-11-20(35)12-14-33/h5-7,10,15,17,20,22,27,35H,1-4,8-9,11-14H2/t22-,27+/m1/s1

2.1.3 InChI Key

UXHQLGLGLZKHTC-AMGIVPHBSA-N

2.1.4 Canonical SMILES

C1CCC(C1)C2C3CCC4=C(C3=NN2C5=CC(=C(C=C5)C#N)Cl)C=CC(=N4)C(=O)N6CCC(CC6)O

2.1.5 Isomeric SMILES

C1CCC(C1)[C@H]2[C@@H]3CCC4=C(C3=NN2C5=CC(=C(C=C5)C#N)Cl)C=CC(=N4)C(=O)N6CCC(CC6)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 4-((3s,3as)-3-cyclopentyl-7-(4-hydroxypiperidine-1-carbonyl)-3,3a,4,5-tetrahydropyrazolo(3,4-f)quinolin-2-yl)-2-chlorobenzonitrile

2. Kbp-5074

2.2.2 Depositor-Supplied Synonyms

1. Kbp-5074

2.3 Create Date

2019-04-23

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₀ClN₅O₂
Molecular Weight	504.0 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	503.2088029 g/mol
Monoisotopic Mass	503.2088029 g/mol
Topological Polar Surface Area	92.8 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	905
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1