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

C18H30N2O2 — CID 25011506

IUPAC(4aS,8R,8aS)-N,2-dibutyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCCCCNC(=O)[C@@H]1CC=C[C@@H]2CCN(CCCC)C(=O)[C@@H]21
InChIInChI=1S/C18H30N2O2/c1-3-5-11-19-17(21)15-9-7-8-14-10-13-20(12-6-4-2)18(22)16(14)15/h7-8,14-16H,3-6,9-13H2,1-2H3,(H,19,21)/t14-,15-,16+/m1/s1
InChIKeyUMCGMXOVAPHBEQ-OAGGEKHMSA-N
MW306.45 g/mol
LogP2.74
Rot. Bonds7

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

(4aS,8R,8aS)-N,2-dibutyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 25011506) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is (4aS,8R,8aS)-N,2-dibutyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

Molecular Properties

Compound Name(4aS,8R,8aS)-N,2-dibutyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
PubChem CID25011506
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name(4aS,8R,8aS)-N,2-dibutyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCCCCNC(=O)[C@@H]1CC=C[C@@H]2CCN(CCCC)C(=O)[C@@H]21
InChIInChI=1S/C18H30N2O2/c1-3-5-11-19-17(21)15-9-7-8-14-10-13-20(12-6-4-2)18(22)16(14)15/h7-8,14-16H,3-6,9-13H2,1-2H3,(H,19,21)/t14-,15-,16+/m1/s1
InChIKeyUMCGMXOVAPHBEQ-OAGGEKHMSA-N
XLogP2.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.74
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,2-dibutyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The IUPAC name of (4aS,8R,8aS)-N,2-dibutyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 25011506) is (4aS,8R,8aS)-N,2-dibutyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.
What is the SMILES notation for (4aS,8R,8aS)-N,2-dibutyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The canonical SMILES for (4aS,8R,8aS)-N,2-dibutyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is CCCCNC(=O)[C@@H]1CC=C[C@@H]2CCN(CCCC)C(=O)[C@@H]21.
What is the InChIKey of (4aS,8R,8aS)-N,2-dibutyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The InChIKey is UMCGMXOVAPHBEQ-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-3-5-11-19-17(21)15-9-7-8-14-10-13-20(12-6-4-2)18(22)16(14)15/h7-8,14-16H,3-6,9-13H2,1-2H3,(H,19,21)/t14-,15-,16+/m1/s1.
What are the key properties of (4aS,8R,8aS)-N,2-dibutyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
(4aS,8R,8aS)-N,2-dibutyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 306.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-N,2-dibutyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 25011506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).