(4aR,8S,8aR)-2-cyclohexyl-N-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

C17H26N2O2 — CID 45255739

IUPAC(4aR,8S,8aR)-2-cyclohexyl-N-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCNC(=O)[C@H]1CC=C[C@H]2CCN(C3CCCCC3)C(=O)[C@@H]12
InChIInChI=1S/C17H26N2O2/c1-18-16(20)14-9-5-6-12-10-11-19(17(21)15(12)14)13-7-3-2-4-8-13/h5-6,12-15H,2-4,7-11H2,1H3,(H,18,20)/t12-,14-,15+/m0/s1
InChIKeyDPITVCIWKUQJSY-AEGPPILISA-N
MW290.41 g/mol
LogP2.11
Rot. Bonds2

About (4aR,8S,8aR)-2-cyclohexyl-N-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

(4aR,8S,8aR)-2-cyclohexyl-N-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 45255739) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (4aR,8S,8aR)-2-cyclohexyl-N-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

Molecular Properties

Compound Name(4aR,8S,8aR)-2-cyclohexyl-N-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
PubChem CID45255739
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(4aR,8S,8aR)-2-cyclohexyl-N-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCNC(=O)[C@H]1CC=C[C@H]2CCN(C3CCCCC3)C(=O)[C@@H]12
InChIInChI=1S/C17H26N2O2/c1-18-16(20)14-9-5-6-12-10-11-19(17(21)15(12)14)13-7-3-2-4-8-13/h5-6,12-15H,2-4,7-11H2,1H3,(H,18,20)/t12-,14-,15+/m0/s1
InChIKeyDPITVCIWKUQJSY-AEGPPILISA-N
XLogP2.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,8S,8aR)-2-cyclohexyl-N-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

cyclohexyl (4aR,8S,8aR)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 45254339
cyclohexyl (8S)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 70839815
2-cyclohexyl-N-(2,5-dihydro-1,3-thiazol-2-yl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 91609770
(3-chlorophenyl) 2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 75103726
(3S)-1-cyclohexyl-3-methylpyrrolidin-2-one
CID 143051215
1-cycloheptyl-3-methylpyrrolidin-2-one
CID 91284364
(4aR,8S,8aR)-N-ethenyl-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 45255930
cyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 70839754
1,3-dicyclohexyl-N-methyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
CID 176561401
(1R,6S)-N-methyl-6-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide
CID 93083461
3-cyclohexyl-N-methyl-2-oxoimidazolidine-1-carboxamide
CID 89467865
1-cycloheptyl-5-methyl-3-(methylamino)azepan-2-one
CID 22984792

Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aR)-2-cyclohexyl-N-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The IUPAC name of (4aR,8S,8aR)-2-cyclohexyl-N-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 45255739) is (4aR,8S,8aR)-2-cyclohexyl-N-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.
What is the SMILES notation for (4aR,8S,8aR)-2-cyclohexyl-N-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The canonical SMILES for (4aR,8S,8aR)-2-cyclohexyl-N-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is CNC(=O)[C@H]1CC=C[C@H]2CCN(C3CCCCC3)C(=O)[C@@H]12.
What is the InChIKey of (4aR,8S,8aR)-2-cyclohexyl-N-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The InChIKey is DPITVCIWKUQJSY-AEGPPILISA-N. The full InChI is InChI=1S/C17H26N2O2/c1-18-16(20)14-9-5-6-12-10-11-19(17(21)15(12)14)13-7-3-2-4-8-13/h5-6,12-15H,2-4,7-11H2,1H3,(H,18,20)/t12-,14-,15+/m0/s1.
What are the key properties of (4aR,8S,8aR)-2-cyclohexyl-N-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
(4aR,8S,8aR)-2-cyclohexyl-N-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 290.41 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8S,8aR)-2-cyclohexyl-N-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 45255739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).