1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,4aR,7aS)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-(naphthalen-1-ylmethyl)-1-(4-nitroanilino)-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione

2.1.2 InChI

InChI=1S/C32H28N4O6/c1-42-28-12-5-4-11-25(28)30(37)27-18-17-26-29(35(27)33-22-13-15-23(16-14-22)36(40)41)32(39)34(31(26)38)19-21-9-6-8-20-7-2-3-10-24(20)21/h2-18,26-27,29-30,33,37H,19H2,1H3/t26-,27-,29+,30-/m1/s1

2.1.3 InChI Key

BCBRRODMIFLEAR-SHHHLKPLSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl5939213

2. Bdbm553928

3. Us11325905, Compound A83b4c63

2.3 Create Date

2020-08-13

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₂₈N₄O₆
Molecular Weight	564.6 g/mol
XLogP3	5.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	128
Heavy Atom Count	42
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

(2R,4aR,7aS)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-(naphthalen-1-ylmethyl)-1-(4-nitroanilino)-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione

(2R,4aR,7aS)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-(naphthalen-1-ylmethyl)-1-(4-nitroanilino)-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione

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