[(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

C26H33N3O2 — CID 92596675

IUPAC[(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
SMILESCOc1ccc([C@H]2CN(C(=O)C3CCCC3)[C@@H]3CCN(Cc4ccncc4)C[C@H]23)cc1
InChIInChI=1S/C26H33N3O2/c1-31-22-8-6-20(7-9-22)23-18-29(26(30)21-4-2-3-5-21)25-12-15-28(17-24(23)25)16-19-10-13-27-14-11-19/h6-11,13-14,21,23-25H,2-5,12,15-18H2,1H3/t23-,24-,25-/m1/s1
InChIKeyHAKVDULPCFQNEA-UBFVSLLYSA-N
MW419.57 g/mol
LogP4.10
Rot. Bonds5

About [(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

[(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 (PubChem CID 92596675) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID92596675
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name[(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
SMILESCOc1ccc([C@H]2CN(C(=O)C3CCCC3)[C@@H]3CCN(Cc4ccncc4)C[C@H]23)cc1
InChIInChI=1S/C26H33N3O2/c1-31-22-8-6-20(7-9-22)23-18-29(26(30)21-4-2-3-5-21)25-12-15-28(17-24(23)25)16-19-10-13-27-14-11-19/h6-11,13-14,21,23-25H,2-5,12,15-18H2,1H3/t23-,24-,25-/m1/s1
InChIKeyHAKVDULPCFQNEA-UBFVSLLYSA-N
XLogP4.10
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(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)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92590132
[(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
[(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
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
[(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-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 92550018
2-[(3S,3aS,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N-(4-acetamidophenyl)acetamide
CID 110152600
1-[(3S,3aS,7aR)-5-[(4-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one
CID 92551838
[(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
[(4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-cyclopropylmethanone
CID 97420818

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc([C@H]2CN(C(=O)C3CCCC3)[C@@H]3CCN(Cc4ccncc4)C[C@H]23)cc1.
What is the InChIKey of [(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?
The InChIKey is HAKVDULPCFQNEA-UBFVSLLYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-31-22-8-6-20(7-9-22)23-18-29(26(30)21-4-2-3-5-21)25-12-15-28(17-24(23)25)16-19-10-13-27-14-11-19/h6-11,13-14,21,23-25H,2-5,12,15-18H2,1H3/t23-,24-,25-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 419.57 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 92596675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).