(7R)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one

C21H19N3O2 — CID 92714353

IUPAC(7R)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cccc(N[C@H]2c3ncccc3C(=O)N2Cc2ccccc2)c1
InChIInChI=1S/C21H19N3O2/c1-26-17-10-5-9-16(13-17)23-20-19-18(11-6-12-22-19)21(25)24(20)14-15-7-3-2-4-8-15/h2-13,20,23H,14H2,1H3/t20-/m1/s1
InChIKeyOWTMOWXKAGZILB-HXUWFJFHSA-N
MW345.40 g/mol
LogP3.86
Rot. Bonds5

About (7R)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one

(7R)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92714353) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (7R)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID92714353
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name(7R)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cccc(N[C@H]2c3ncccc3C(=O)N2Cc2ccccc2)c1
InChIInChI=1S/C21H19N3O2/c1-26-17-10-5-9-16(13-17)23-20-19-18(11-6-12-22-19)21(25)24(20)14-15-7-3-2-4-8-15/h2-13,20,23H,14H2,1H3/t20-/m1/s1
InChIKeyOWTMOWXKAGZILB-HXUWFJFHSA-N
XLogP3.86
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7S)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714354
(7R)-7-(3-ethylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714293
(7R)-7-(4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666144
7-(3,4-dichloroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582297
3-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile
CID 46359764
6-benzyl-7-(3-fluoro-4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866653
7-(3-chloroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582054
N-[4-[[(7S)-6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]phenyl]acetamide
CID 92714418
(7S)-7-(3-methoxyanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689407
(7S)-6-[(4-fluorophenyl)methyl]-7-[3-(trifluoromethyl)anilino]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713711
(7R)-6-[(4-methoxyphenyl)methyl]-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714277
6-(4-ethoxyphenyl)-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582155

Frequently Asked Questions

What is the IUPAC name of (7R)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7R)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92714353) is (7R)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7R)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7R)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is COc1cccc(N[C@H]2c3ncccc3C(=O)N2Cc2ccccc2)c1.
What is the InChIKey of (7R)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is OWTMOWXKAGZILB-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-26-17-10-5-9-16(13-17)23-20-19-18(11-6-12-22-19)21(25)24(20)14-15-7-3-2-4-8-15/h2-13,20,23H,14H2,1H3/t20-/m1/s1.
What are the key properties of (7R)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
(7R)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 345.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92714353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).