(4aS,8R,8aS)-N-butyl-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

C20H32N2O2 — CID 25011505

IUPAC(4aS,8R,8aS)-N-butyl-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCCCCNC(=O)[C@@H]1CC=C[C@@H]2CCN(C3CCCCC3)C(=O)[C@@H]21
InChIInChI=1S/C20H32N2O2/c1-2-3-13-21-19(23)17-11-7-8-15-12-14-22(20(24)18(15)17)16-9-5-4-6-10-16/h7-8,15-18H,2-6,9-14H2,1H3,(H,21,23)/t15-,17-,18+/m1/s1
InChIKeyDXDOOZFNOKEWEU-NXHRZFHOSA-N
MW332.49 g/mol
LogP3.28
Rot. Bonds5

About (4aS,8R,8aS)-N-butyl-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

(4aS,8R,8aS)-N-butyl-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 25011505) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (4aS,8R,8aS)-N-butyl-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

Molecular Properties

Compound Name(4aS,8R,8aS)-N-butyl-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
PubChem CID25011505
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name(4aS,8R,8aS)-N-butyl-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCCCCNC(=O)[C@@H]1CC=C[C@@H]2CCN(C3CCCCC3)C(=O)[C@@H]21
InChIInChI=1S/C20H32N2O2/c1-2-3-13-21-19(23)17-11-7-8-15-12-14-22(20(24)18(15)17)16-9-5-4-6-10-16/h7-8,15-18H,2-6,9-14H2,1H3,(H,21,23)/t15-,17-,18+/m1/s1
InChIKeyDXDOOZFNOKEWEU-NXHRZFHOSA-N
XLogP3.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-N-butyl-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The IUPAC name of (4aS,8R,8aS)-N-butyl-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 25011505) is (4aS,8R,8aS)-N-butyl-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.
What is the SMILES notation for (4aS,8R,8aS)-N-butyl-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The canonical SMILES for (4aS,8R,8aS)-N-butyl-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is CCCCNC(=O)[C@@H]1CC=C[C@@H]2CCN(C3CCCCC3)C(=O)[C@@H]21.
What is the InChIKey of (4aS,8R,8aS)-N-butyl-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The InChIKey is DXDOOZFNOKEWEU-NXHRZFHOSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-2-3-13-21-19(23)17-11-7-8-15-12-14-22(20(24)18(15)17)16-9-5-4-6-10-16/h7-8,15-18H,2-6,9-14H2,1H3,(H,21,23)/t15-,17-,18+/m1/s1.
What are the key properties of (4aS,8R,8aS)-N-butyl-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
(4aS,8R,8aS)-N-butyl-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 332.49 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-N-butyl-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 25011505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).