N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-phenylcyclohexane-1-carboxamide

C27H34N2O — CID 46213429

IUPACN-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-phenylcyclohexane-1-carboxamide
SMILESO=C(N[C@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21)C1(c2ccccc2)CCCCC1
InChIInChI=1S/C27H34N2O/c30-26(27(16-8-3-9-17-27)23-12-6-2-7-13-23)28-25-15-14-22-19-29(20-24(22)25)18-21-10-4-1-5-11-21/h1-2,4-7,10-13,22,24-25H,3,8-9,14-20H2,(H,28,30)/t22-,24+,25-/m0/s1
InChIKeyNWOTVJCUJHEELF-CAOCKLPOSA-N
MW402.58 g/mol
LogP4.92
Rot. Bonds5

About N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-phenylcyclohexane-1-carboxamide

N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-phenylcyclohexane-1-carboxamide (PubChem CID 46213429) has the molecular formula C27H34N2O and a molecular weight of 402.58 g/mol. Its IUPAC name is N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-phenylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-phenylcyclohexane-1-carboxamide
PubChem CID46213429
Molecular FormulaC27H34N2O
Molecular Weight402.58 g/mol
Exact Mass402.27
IUPAC NameN-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-phenylcyclohexane-1-carboxamide
SMILESO=C(N[C@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21)C1(c2ccccc2)CCCCC1
InChIInChI=1S/C27H34N2O/c30-26(27(16-8-3-9-17-27)23-12-6-2-7-13-23)28-25-15-14-22-19-29(20-24(22)25)18-21-10-4-1-5-11-21/h1-2,4-7,10-13,22,24-25H,3,8-9,14-20H2,(H,28,30)/t22-,24+,25-/m0/s1
InChIKeyNWOTVJCUJHEELF-CAOCKLPOSA-N
XLogP4.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-phenylcyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-phenylcyclohexane-1-carboxamide?
The IUPAC name of N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-phenylcyclohexane-1-carboxamide (CID 46213429) is N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-phenylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-phenylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-phenylcyclohexane-1-carboxamide is O=C(N[C@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21)C1(c2ccccc2)CCCCC1.
What is the InChIKey of N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-phenylcyclohexane-1-carboxamide?
The InChIKey is NWOTVJCUJHEELF-CAOCKLPOSA-N. The full InChI is InChI=1S/C27H34N2O/c30-26(27(16-8-3-9-17-27)23-12-6-2-7-13-23)28-25-15-14-22-19-29(20-24(22)25)18-21-10-4-1-5-11-21/h1-2,4-7,10-13,22,24-25H,3,8-9,14-20H2,(H,28,30)/t22-,24+,25-/m0/s1.
What are the key properties of N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-phenylcyclohexane-1-carboxamide?
N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-phenylcyclohexane-1-carboxamide has a molecular weight of 402.58 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 46213429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).