1-[(3S,3aR,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-3-cyclopentylpropan-1-one

C24H34N2O3 — CID 92549946

IUPAC1-[(3S,3aR,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-3-cyclopentylpropan-1-one
SMILESCOc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(C(=O)CCC4CCCC4)[C@H]23)cc1
InChIInChI=1S/C24H34N2O3/c1-17(27)26-16-21(19-10-12-20(29-2)13-11-19)24-22(26)8-5-15-25(24)23(28)14-9-18-6-3-4-7-18/h10-13,18,21-22,24H,3-9,14-16H2,1-2H3/t21-,22-,24-/m1/s1
InChIKeyCAWZQIQCXVRLJV-CQOQZXRMSA-N
MW398.55 g/mol
LogP3.97
Rot. Bonds5

About 1-[(3S,3aR,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-3-cyclopentylpropan-1-one

1-[(3S,3aR,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-3-cyclopentylpropan-1-one (PubChem CID 92549946) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[(3S,3aR,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-3-cyclopentylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,3aR,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-3-cyclopentylpropan-1-one
PubChem CID92549946
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name1-[(3S,3aR,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-3-cyclopentylpropan-1-one
SMILESCOc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(C(=O)CCC4CCCC4)[C@H]23)cc1
InChIInChI=1S/C24H34N2O3/c1-17(27)26-16-21(19-10-12-20(29-2)13-11-19)24-22(26)8-5-15-25(24)23(28)14-9-18-6-3-4-7-18/h10-13,18,21-22,24H,3-9,14-16H2,1-2H3/t21-,22-,24-/m1/s1
InChIKeyCAWZQIQCXVRLJV-CQOQZXRMSA-N
XLogP3.97
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,3aR,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-3-cyclopentylpropan-1-one with MolForge

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Related Compounds

3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
1-[(3S,3aR,7aR)-3-(4-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 92559341
1-[(3S,3aR,7aR)-4-(3-ethylimidazole-4-carbonyl)-3-(4-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 92604653
1-[(3R,3aS,9aR)-1-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-pyrazol-1-ylpropan-1-one
CID 92550027
1-[(3R,3aS,7aR)-3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 126417250
tert-butyl (3R,3aS,7aS)-3-(4-methoxyphenyl)-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
CID 110090483
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629
1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-one
CID 133115228
1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone
CID 92549390
1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methylsulfanylpropan-1-one
CID 72908358
(2S)-1-(3-cyclopentylpropanoyl)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 162739452
3-cyclopentyl-1-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 4046080

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-3-cyclopentylpropan-1-one?
The IUPAC name of 1-[(3S,3aR,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-3-cyclopentylpropan-1-one (CID 92549946) is 1-[(3S,3aR,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-3-cyclopentylpropan-1-one.
What is the SMILES notation for 1-[(3S,3aR,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-3-cyclopentylpropan-1-one?
The canonical SMILES for 1-[(3S,3aR,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-3-cyclopentylpropan-1-one is COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(C(=O)CCC4CCCC4)[C@H]23)cc1.
What is the InChIKey of 1-[(3S,3aR,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-3-cyclopentylpropan-1-one?
The InChIKey is CAWZQIQCXVRLJV-CQOQZXRMSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-17(27)26-16-21(19-10-12-20(29-2)13-11-19)24-22(26)8-5-15-25(24)23(28)14-9-18-6-3-4-7-18/h10-13,18,21-22,24H,3-9,14-16H2,1-2H3/t21-,22-,24-/m1/s1.
What are the key properties of 1-[(3S,3aR,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-3-cyclopentylpropan-1-one?
1-[(3S,3aR,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-3-cyclopentylpropan-1-one has a molecular weight of 398.55 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-3-cyclopentylpropan-1-one is sourced from PubChem (CID 92549946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).