3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile

C21H19N3O2 — CID 124784609

IUPAC3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CC[C@@H]3[C@H]2CCC(=O)N3c2ccccc2)c1
InChIInChI=1S/C21H19N3O2/c22-14-15-5-4-6-16(13-15)21(26)23-12-11-19-18(23)9-10-20(25)24(19)17-7-2-1-3-8-17/h1-8,13,18-19H,9-12H2/t18-,19-/m1/s1
InChIKeyQQNFMMIIWGKPRB-RTBURBONSA-N
MW345.40 g/mol
LogP2.97
Rot. Bonds2

About 3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile

3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile (PubChem CID 124784609) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile
PubChem CID124784609
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CC[C@@H]3[C@H]2CCC(=O)N3c2ccccc2)c1
InChIInChI=1S/C21H19N3O2/c22-14-15-5-4-6-16(13-15)21(26)23-12-11-19-18(23)9-10-20(25)24(19)17-7-2-1-3-8-17/h1-8,13,18-19H,9-12H2/t18-,19-/m1/s1
InChIKeyQQNFMMIIWGKPRB-RTBURBONSA-N
XLogP2.97
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile
CID 97458976
3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 95303105
3-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 129428393
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17498248
(3aR,7aR)-1-(2-methoxyacetyl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422960
(3aS,7aS)-1-(6-methylpyridine-2-carbonyl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 171672927
3-(2-phenyl-1,3-oxazolidine-3-carbonyl)benzonitrile
CID 110740315
3-[(2R)-2-phenacylpyrrolidine-1-carbonyl]benzonitrile
CID 97041924
3-(2-formylpyrrolidine-1-carbonyl)benzonitrile
CID 146357937
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
3-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155823561
3-(2,3-dimethylpiperidine-1-carbonyl)benzonitrile
CID 62125197

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile (CID 124784609) is 3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CC[C@@H]3[C@H]2CCC(=O)N3c2ccccc2)c1.
What is the InChIKey of 3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile?
The InChIKey is QQNFMMIIWGKPRB-RTBURBONSA-N. The full InChI is InChI=1S/C21H19N3O2/c22-14-15-5-4-6-16(13-15)21(26)23-12-11-19-18(23)9-10-20(25)24(19)17-7-2-1-3-8-17/h1-8,13,18-19H,9-12H2/t18-,19-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile?
3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile has a molecular weight of 345.40 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile is sourced from PubChem (CID 124784609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).