[(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

C27H29N3O2 — CID 92600309

IUPAC[(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
SMILESCOc1cccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(Cc4ccncc4)C[C@H]23)c1
InChIInChI=1S/C27H29N3O2/c1-32-23-9-5-8-22(16-23)24-19-30(27(31)21-6-3-2-4-7-21)26-12-15-29(18-25(24)26)17-20-10-13-28-14-11-20/h2-11,13-14,16,24-26H,12,15,17-19H2,1H3/t24-,25-,26-/m1/s1
InChIKeyLHECRVLRMPBIEV-TWJOJJKGSA-N
MW427.55 g/mol
LogP4.22
Rot. Bonds5

About [(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

[(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 (PubChem CID 92600309) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID92600309
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name[(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
SMILESCOc1cccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(Cc4ccncc4)C[C@H]23)c1
InChIInChI=1S/C27H29N3O2/c1-32-23-9-5-8-22(16-23)24-19-30(27(31)21-6-3-2-4-7-21)26-12-15-29(18-25(24)26)17-20-10-13-28-14-11-20/h2-11,13-14,16,24-26H,12,15,17-19H2,1H3/t24-,25-,26-/m1/s1
InChIKeyLHECRVLRMPBIEV-TWJOJJKGSA-N
XLogP4.22
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(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
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
[(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
[(3S,3aS,7aR)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone
CID 71532162
(3-methoxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-3-yl]methanone
CID 45218080
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 42934876
[(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
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol
CID 161060195
3-methoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895960
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(Cc4ccncc4)C[C@H]23)c1.
What is the InChIKey of [(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?
The InChIKey is LHECRVLRMPBIEV-TWJOJJKGSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-32-23-9-5-8-22(16-23)24-19-30(27(31)21-6-3-2-4-7-21)26-12-15-29(18-25(24)26)17-20-10-13-28-14-11-20/h2-11,13-14,16,24-26H,12,15,17-19H2,1H3/t24-,25-,26-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 427.55 g/mol, XLogP of 4.22, 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-(3-methoxyphenyl)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone is sourced from PubChem (CID 92600309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).