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

C28H36N2O — CID 46213362

IUPACN-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-cyclohexyl-2-phenylacetamide
SMILESO=C(N[C@@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]21)C(c1ccccc1)C1CCCCC1
InChIInChI=1S/C28H36N2O/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/h1-2,4-7,10-13,23-27H,3,8-9,14-20H2,(H,29,31)/t24-,25+,26-,27?/m1/s1
InChIKeyBYTHRKRURWLFHM-TXVRJSAZSA-N
MW416.61 g/mol
LogP5.38
Rot. Bonds6

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

N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-cyclohexyl-2-phenylacetamide (PubChem CID 46213362) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-cyclohexyl-2-phenylacetamide.

Molecular Properties

Compound NameN-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-cyclohexyl-2-phenylacetamide
PubChem CID46213362
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC NameN-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-cyclohexyl-2-phenylacetamide
SMILESO=C(N[C@@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]21)C(c1ccccc1)C1CCCCC1
InChIInChI=1S/C28H36N2O/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/h1-2,4-7,10-13,23-27H,3,8-9,14-20H2,(H,29,31)/t24-,25+,26-,27?/m1/s1
InChIKeyBYTHRKRURWLFHM-TXVRJSAZSA-N
XLogP5.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-cyclohexyl-2-phenylacetamide?
The IUPAC name of N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-cyclohexyl-2-phenylacetamide (CID 46213362) is N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-cyclohexyl-2-phenylacetamide.
What is the SMILES notation for N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-cyclohexyl-2-phenylacetamide?
The canonical SMILES for N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-cyclohexyl-2-phenylacetamide is O=C(N[C@@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]21)C(c1ccccc1)C1CCCCC1.
What is the InChIKey of N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-cyclohexyl-2-phenylacetamide?
The InChIKey is BYTHRKRURWLFHM-TXVRJSAZSA-N. The full InChI is InChI=1S/C28H36N2O/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/h1-2,4-7,10-13,23-27H,3,8-9,14-20H2,(H,29,31)/t24-,25+,26-,27?/m1/s1.
What are the key properties of N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-cyclohexyl-2-phenylacetamide?
N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-cyclohexyl-2-phenylacetamide has a molecular weight of 416.61 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-cyclohexyl-2-phenylacetamide is sourced from PubChem (CID 46213362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).