[(3S,3aS,7aR)-5-(cyclohexylmethyl)-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone

C25H36N2O2 — CID 92600275

IUPAC[(3S,3aS,7aR)-5-(cyclohexylmethyl)-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
SMILESCOc1cccc([C@H]2CN(C(=O)C3CC3)[C@@H]3CCN(CC4CCCCC4)C[C@H]23)c1
InChIInChI=1S/C25H36N2O2/c1-29-21-9-5-8-20(14-21)22-17-27(25(28)19-10-11-19)24-12-13-26(16-23(22)24)15-18-6-3-2-4-7-18/h5,8-9,14,18-19,22-24H,2-4,6-7,10-13,15-17H2,1H3/t22-,23-,24-/m1/s1
InChIKeyZHLCAIUMERYASO-WXFUMESZSA-N
MW396.58 g/mol
LogP4.30
Rot. Bonds5

About [(3S,3aS,7aR)-5-(cyclohexylmethyl)-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone

[(3S,3aS,7aR)-5-(cyclohexylmethyl)-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone (PubChem CID 92600275) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is [(3S,3aS,7aR)-5-(cyclohexylmethyl)-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3S,3aS,7aR)-5-(cyclohexylmethyl)-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
PubChem CID92600275
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name[(3S,3aS,7aR)-5-(cyclohexylmethyl)-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
SMILESCOc1cccc([C@H]2CN(C(=O)C3CC3)[C@@H]3CCN(CC4CCCCC4)C[C@H]23)c1
InChIInChI=1S/C25H36N2O2/c1-29-21-9-5-8-20(14-21)22-17-27(25(28)19-10-11-19)24-12-13-26(16-23(22)24)15-18-6-3-2-4-7-18/h5,8-9,14,18-19,22-24H,2-4,6-7,10-13,15-17H2,1H3/t22-,23-,24-/m1/s1
InChIKeyZHLCAIUMERYASO-WXFUMESZSA-N
XLogP4.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S,3aS,7aR)-5-(cyclohexylmethyl)-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone with MolForge

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Related Compounds

[(3R,3aR,7aS)-5-(cyclohexylmethyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92578403
[(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92600253
[(3R,3aR,7aS)-5-[(3-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92599900
1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 92550019
[(3R,3aR,7aS)-3-(4-methoxyphenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92560872
[(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone
CID 92596675
[(3R,3aR,7aS)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92596520
3-[(3R,3aR,7aS)-1-(cyclobutanecarbonyl)-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propanamide
CID 95795747
[(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
CID 92600309
[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
CID 92600284
[(3R,3aR,7aS)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92596509
[(3S,3aS,7aR)-3-(3-methylphenyl)-5-[(2-methylpyrimidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone
CID 92560971

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-5-(cyclohexylmethyl)-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3S,3aS,7aR)-5-(cyclohexylmethyl)-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone (CID 92600275) is [(3S,3aS,7aR)-5-(cyclohexylmethyl)-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3S,3aS,7aR)-5-(cyclohexylmethyl)-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S,3aS,7aR)-5-(cyclohexylmethyl)-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone is COc1cccc([C@H]2CN(C(=O)C3CC3)[C@@H]3CCN(CC4CCCCC4)C[C@H]23)c1.
What is the InChIKey of [(3S,3aS,7aR)-5-(cyclohexylmethyl)-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone?
The InChIKey is ZHLCAIUMERYASO-WXFUMESZSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-29-21-9-5-8-20(14-21)22-17-27(25(28)19-10-11-19)24-12-13-26(16-23(22)24)15-18-6-3-2-4-7-18/h5,8-9,14,18-19,22-24H,2-4,6-7,10-13,15-17H2,1H3/t22-,23-,24-/m1/s1.
What are the key properties of [(3S,3aS,7aR)-5-(cyclohexylmethyl)-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone?
[(3S,3aS,7aR)-5-(cyclohexylmethyl)-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone has a molecular weight of 396.58 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-5-(cyclohexylmethyl)-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 92600275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).