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

C28H42N2O — CID 54674167

IUPACN-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
SMILESO=C(N[C@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C28H42N2O/c31-28(27(22-12-6-2-7-13-22)23-14-8-3-9-15-23)29-26-17-16-24-19-30(20-25(24)26)18-21-10-4-1-5-11-21/h1,4-5,10-11,22-27H,2-3,6-9,12-20H2,(H,29,31)/t24-,25+,26-/m0/s1
InChIKeyUSIBBSAAJMNUPN-NXCFDTQHSA-N
MW422.66 g/mol
LogP5.79
Rot. Bonds6

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

N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide (PubChem CID 54674167) has the molecular formula C28H42N2O and a molecular weight of 422.66 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]-2,2-dicyclohexylacetamide.

Molecular Properties

Compound NameN-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
PubChem CID54674167
Molecular FormulaC28H42N2O
Molecular Weight422.66 g/mol
Exact Mass422.33
IUPAC NameN-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
SMILESO=C(N[C@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C28H42N2O/c31-28(27(22-12-6-2-7-13-22)23-14-8-3-9-15-23)29-26-17-16-24-19-30(20-25(24)26)18-21-10-4-1-5-11-21/h1,4-5,10-11,22-27H,2-3,6-9,12-20H2,(H,29,31)/t24-,25+,26-/m0/s1
InChIKeyUSIBBSAAJMNUPN-NXCFDTQHSA-N
XLogP5.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.66
LogP ≤ 55.79
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]-2,2-dicyclohexylacetamide with MolForge

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Related Compounds

3-cyclopentyl-N-[4-(dimethylamino)-4-phenylcyclohexyl]propanamide;hydrochloride
CID 118711484
4-Phenyl-8-(1-phenyl-cyclohexyl)-2,8-diaza-spiro[4.5]decan-1-one
CID 11372671
2,2-dicyclohexyl-N-{(3aS,4S,6aR)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}acetamide
CID 46213054
N-[(3aS,4S,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
CID 46213110
N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-cyclopentyl-2-phenylacetamide
CID 46213365
2,2-diphenyl-N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}acetamide
CID 46213687
2-propyl-N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}pentanamide
CID 66590416
N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-bis(4-fluorophenyl)acetamide
CID 66590556
N-[(3aS,4S,6aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
CID 66590677
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
3-methyl-2-phenyl-N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}butanamide
CID 66590937
N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}cycloheptanecarboxamide
CID 68413901

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]-2,2-dicyclohexylacetamide?
The IUPAC name of N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide (CID 54674167) is N-[(3aS,4S,6aR)-2-benzyl-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-benzyl-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-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide is O=C(N[C@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21)C(C1CCCCC1)C1CCCCC1.
What is the InChIKey of N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
The InChIKey is USIBBSAAJMNUPN-NXCFDTQHSA-N. The full InChI is InChI=1S/C28H42N2O/c31-28(27(22-12-6-2-7-13-22)23-14-8-3-9-15-23)29-26-17-16-24-19-30(20-25(24)26)18-21-10-4-1-5-11-21/h1,4-5,10-11,22-27H,2-3,6-9,12-20H2,(H,29,31)/t24-,25+,26-/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]-2,2-dicyclohexylacetamide?
N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide has a molecular weight of 422.66 g/mol, XLogP of 5.79, 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-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide is sourced from PubChem (CID 54674167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).