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

C29H33N3O3 — CID 129453310

IUPAC[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]methanone
SMILESCOc1ccc([C@H]2CN(C)[C@@H]3CCN(C(=O)c4ccnc(Cc5ccccc5OC)c4)C[C@H]23)cc1
InChIInChI=1S/C29H33N3O3/c1-31-18-25(20-8-10-24(34-2)11-9-20)26-19-32(15-13-27(26)31)29(33)22-12-14-30-23(17-22)16-21-6-4-5-7-28(21)35-3/h4-12,14,17,25-27H,13,15-16,18-19H2,1-3H3/t25-,26-,27-/m1/s1
InChIKeyAGOYFHVMKUIIOW-ZONZVBGPSA-N
MW471.60 g/mol
LogP4.25
Rot. Bonds6

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

[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]methanone (PubChem CID 129453310) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is [(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]methanone
PubChem CID129453310
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]methanone
SMILESCOc1ccc([C@H]2CN(C)[C@@H]3CCN(C(=O)c4ccnc(Cc5ccccc5OC)c4)C[C@H]23)cc1
InChIInChI=1S/C29H33N3O3/c1-31-18-25(20-8-10-24(34-2)11-9-20)26-19-32(15-13-27(26)31)29(33)22-12-14-30-23(17-22)16-21-6-4-5-7-28(21)35-3/h4-12,14,17,25-27H,13,15-16,18-19H2,1-3H3/t25-,26-,27-/m1/s1
InChIKeyAGOYFHVMKUIIOW-ZONZVBGPSA-N
XLogP4.25
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenyl)ethanone
CID 110142304
1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
CID 110141868
[(3R)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]methanone
CID 129455103
1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone
CID 110142158
[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[3-[6-(1-methylimidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methanone
CID 110152298
[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[(3S)-3-[6-(1-methylimidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methanone
CID 124980585
[4-[6-[(2-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-phenylmethanone
CID 95808984
[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[(2S)-2-[6-(3-methylimidazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 124999504
[(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
(2-benzyl-4-pyridinyl)-[3-[5-[(4-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
CID 132779855
[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]-[2-[6-(1-methylimidazol-2-yl)pyrazin-2-yl]pyrrolidin-1-yl]methanone
CID 155986971
(2-ethyl-4-pyridinyl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone
CID 56723097

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]methanone?
The IUPAC name of [(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]methanone (CID 129453310) is [(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]methanone.
What is the SMILES notation for [(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]methanone?
The canonical SMILES for [(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]methanone is COc1ccc([C@H]2CN(C)[C@@H]3CCN(C(=O)c4ccnc(Cc5ccccc5OC)c4)C[C@H]23)cc1.
What is the InChIKey of [(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]methanone?
The InChIKey is AGOYFHVMKUIIOW-ZONZVBGPSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-31-18-25(20-8-10-24(34-2)11-9-20)26-19-32(15-13-27(26)31)29(33)22-12-14-30-23(17-22)16-21-6-4-5-7-28(21)35-3/h4-12,14,17,25-27H,13,15-16,18-19H2,1-3H3/t25-,26-,27-/m1/s1.
What are the key properties of [(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]methanone?
[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]methanone has a molecular weight of 471.60 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[2-[(2-methoxyphenyl)methyl]-4-pyridinyl]methanone is sourced from PubChem (CID 129453310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).