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

C17H26N2O2 — CID 24747508

IUPAC(4aS,8R,8aS)-N-butyl-2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCCCCNC(=O)[C@@H]1CC=C[C@@H]2CCN(C3CC3)C(=O)[C@@H]21
InChIInChI=1S/C17H26N2O2/c1-2-3-10-18-16(20)14-6-4-5-12-9-11-19(13-7-8-13)17(21)15(12)14/h4-5,12-15H,2-3,6-11H2,1H3,(H,18,20)/t12-,14-,15+/m1/s1
InChIKeyKYBLMFHXLPQFGA-YUELXQCFSA-N
MW290.41 g/mol
LogP2.11
Rot. Bonds5

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

(4aS,8R,8aS)-N-butyl-2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 24747508) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (4aS,8R,8aS)-N-butyl-2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

Molecular Properties

Compound Name(4aS,8R,8aS)-N-butyl-2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
PubChem CID24747508
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(4aS,8R,8aS)-N-butyl-2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCCCCNC(=O)[C@@H]1CC=C[C@@H]2CCN(C3CC3)C(=O)[C@@H]21
InChIInChI=1S/C17H26N2O2/c1-2-3-10-18-16(20)14-6-4-5-12-9-11-19(13-7-8-13)17(21)15(12)14/h4-5,12-15H,2-3,6-11H2,1H3,(H,18,20)/t12-,14-,15+/m1/s1
InChIKeyKYBLMFHXLPQFGA-YUELXQCFSA-N
XLogP2.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.11
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'}

Analyze (4aS,8R,8aS)-N-butyl-2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(4aS,8R,8aS)-N,2-dicyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 24747505
N-cyclopropyl-3-[1-(4-pentenoyl)-4-piperidinyl]propanamide
CID 24794238
(4aS,8R,8aS)-N-butyl-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 25011505
(4aS,8R,8aS)-N,2-dibutyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 25011506
(4aS,8R,8aS)-2-butyl-N-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 25011508
N-cyclopropyl-3-[1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-4-yl]propanamide
CID 42564928
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]cyclohex-3-ene-1-carboxamide
CID 42943349
(1R,2R,3R,4S)-N-cyclopropyl-3-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 70751406
N,2-dicyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 73757773
N-butyl-2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 73758355
(4aR,8S,8aR)-N,2-dicyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 45256838
(1S,4R)-3-N-(1-methylpiperidin-4-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495948

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-N-butyl-2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The IUPAC name of (4aS,8R,8aS)-N-butyl-2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 24747508) is (4aS,8R,8aS)-N-butyl-2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.
What is the SMILES notation for (4aS,8R,8aS)-N-butyl-2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The canonical SMILES for (4aS,8R,8aS)-N-butyl-2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is CCCCNC(=O)[C@@H]1CC=C[C@@H]2CCN(C3CC3)C(=O)[C@@H]21.
What is the InChIKey of (4aS,8R,8aS)-N-butyl-2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The InChIKey is KYBLMFHXLPQFGA-YUELXQCFSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-2-3-10-18-16(20)14-6-4-5-12-9-11-19(13-7-8-13)17(21)15(12)14/h4-5,12-15H,2-3,6-11H2,1H3,(H,18,20)/t12-,14-,15+/m1/s1.
What are the key properties of (4aS,8R,8aS)-N-butyl-2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
(4aS,8R,8aS)-N-butyl-2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 290.41 g/mol, XLogP of 2.11, 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-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 24747508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).