N-[(3aS,4S,6aR)-2-[(3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide

C29H44N2O — CID 66590699

IUPACN-[(3aS,4S,6aR)-2-[(3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
SMILESCc1cccc(CN2C[C@@H]3CC[C@H](NC(=O)C(C4CCCCC4)C4CCCCC4)[C@@H]3C2)c1
InChIInChI=1S/C29H44N2O/c1-21-9-8-10-22(17-21)18-31-19-25-15-16-27(26(25)20-31)30-29(32)28(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h8-10,17,23-28H,2-7,11-16,18-20H2,1H3,(H,30,32)/t25-,26+,27-/m0/s1
InChIKeyDZPFDHWLPHMIHU-VJGNERBWSA-N
MW436.68 g/mol
LogP6.10
Rot. Bonds6

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

N-[(3aS,4S,6aR)-2-[(3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide (PubChem CID 66590699) has the molecular formula C29H44N2O and a molecular weight of 436.68 g/mol. Its IUPAC name is N-[(3aS,4S,6aR)-2-[(3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide.

Molecular Properties

Compound NameN-[(3aS,4S,6aR)-2-[(3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
PubChem CID66590699
Molecular FormulaC29H44N2O
Molecular Weight436.68 g/mol
Exact Mass436.35
IUPAC NameN-[(3aS,4S,6aR)-2-[(3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
SMILESCc1cccc(CN2C[C@@H]3CC[C@H](NC(=O)C(C4CCCCC4)C4CCCCC4)[C@@H]3C2)c1
InChIInChI=1S/C29H44N2O/c1-21-9-8-10-22(17-21)18-31-19-25-15-16-27(26(25)20-31)30-29(32)28(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h8-10,17,23-28H,2-7,11-16,18-20H2,1H3,(H,30,32)/t25-,26+,27-/m0/s1
InChIKeyDZPFDHWLPHMIHU-VJGNERBWSA-N
XLogP6.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,6aR)-2-[(3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
The IUPAC name of N-[(3aS,4S,6aR)-2-[(3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide (CID 66590699) is N-[(3aS,4S,6aR)-2-[(3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide.
What is the SMILES notation for N-[(3aS,4S,6aR)-2-[(3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
The canonical SMILES for N-[(3aS,4S,6aR)-2-[(3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide is Cc1cccc(CN2C[C@@H]3CC[C@H](NC(=O)C(C4CCCCC4)C4CCCCC4)[C@@H]3C2)c1.
What is the InChIKey of N-[(3aS,4S,6aR)-2-[(3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
The InChIKey is DZPFDHWLPHMIHU-VJGNERBWSA-N. The full InChI is InChI=1S/C29H44N2O/c1-21-9-8-10-22(17-21)18-31-19-25-15-16-27(26(25)20-31)30-29(32)28(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h8-10,17,23-28H,2-7,11-16,18-20H2,1H3,(H,30,32)/t25-,26+,27-/m0/s1.
What are the key properties of N-[(3aS,4S,6aR)-2-[(3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
N-[(3aS,4S,6aR)-2-[(3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide has a molecular weight of 436.68 g/mol, XLogP of 6.10, 6 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-[(3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide is sourced from PubChem (CID 66590699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).