[4-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone

C29H36N2O3 — CID 110138771

IUPAC[4-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone
SMILESCOc1cccc(C[C@H]2CC[C@@H]3CN(C(=O)C4(C)CCN(C(=O)c5ccccc5)CC4)C[C@H]23)c1
InChIInChI=1S/C29H36N2O3/c1-29(13-15-30(16-14-29)27(32)22-8-4-3-5-9-22)28(33)31-19-24-12-11-23(26(24)20-31)17-21-7-6-10-25(18-21)34-2/h3-10,18,23-24,26H,11-17,19-20H2,1-2H3/t23-,24-,26-/m1/s1
InChIKeyIDAMAUIDXLHNOS-DGWZTRNLSA-N
MW460.62 g/mol
LogP4.66
Rot. Bonds5

About [4-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone

[4-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone (PubChem CID 110138771) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is [4-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone
PubChem CID110138771
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name[4-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone
SMILESCOc1cccc(C[C@H]2CC[C@@H]3CN(C(=O)C4(C)CCN(C(=O)c5ccccc5)CC4)C[C@H]23)c1
InChIInChI=1S/C29H36N2O3/c1-29(13-15-30(16-14-29)27(32)22-8-4-3-5-9-22)28(33)31-19-24-12-11-23(26(24)20-31)17-21-7-6-10-25(18-21)34-2/h3-10,18,23-24,26H,11-17,19-20H2,1-2H3/t23-,24-,26-/m1/s1
InChIKeyIDAMAUIDXLHNOS-DGWZTRNLSA-N
XLogP4.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone 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-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 155983177
2-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid
CID 110096890
[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-phenylmethanone
CID 110602055
[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(3-methoxyphenyl)methanone
CID 124788856
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177
[(2R)-2-[(3-methoxyphenyl)methyl]morpholin-4-yl]-pyridin-4-ylmethanone
CID 124999842
(3R,4R)-1-(1-benzoyl-3-methylpiperidine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979794
(4-fluorophenyl)-[(2R)-2-[(3-methoxyphenyl)methyl]morpholin-4-yl]methanone
CID 124942356
(3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid
CID 164698328
(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166062
N-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-phenylacetamide
CID 108551244
4-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
CID 165426585

Frequently Asked Questions

What is the IUPAC name of [4-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone (CID 110138771) is [4-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone is COc1cccc(C[C@H]2CC[C@@H]3CN(C(=O)C4(C)CCN(C(=O)c5ccccc5)CC4)C[C@H]23)c1.
What is the InChIKey of [4-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone?
The InChIKey is IDAMAUIDXLHNOS-DGWZTRNLSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-29(13-15-30(16-14-29)27(32)22-8-4-3-5-9-22)28(33)31-19-24-12-11-23(26(24)20-31)17-21-7-6-10-25(18-21)34-2/h3-10,18,23-24,26H,11-17,19-20H2,1-2H3/t23-,24-,26-/m1/s1.
What are the key properties of [4-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone?
[4-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone has a molecular weight of 460.62 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 110138771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).