(3S)-N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C18H26N2O — CID 104896600

IUPAC(3S)-N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC1CCC(NC(=O)[C@@H]2Cc3ccccc3CN2)CC1C
InChIInChI=1S/C18H26N2O/c1-12-7-8-16(9-13(12)2)20-18(21)17-10-14-5-3-4-6-15(14)11-19-17/h3-6,12-13,16-17,19H,7-11H2,1-2H3,(H,20,21)/t12?,13?,16?,17-/m0/s1
InChIKeyBIXQPUYWHOHDTE-AMCGCOJJSA-N
MW286.42 g/mol
LogP2.64
Rot. Bonds2

About (3S)-N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104896600) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (3S)-N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104896600
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(3S)-N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC1CCC(NC(=O)[C@@H]2Cc3ccccc3CN2)CC1C
InChIInChI=1S/C18H26N2O/c1-12-7-8-16(9-13(12)2)20-18(21)17-10-14-5-3-4-6-15(14)11-19-17/h3-6,12-13,16-17,19H,7-11H2,1-2H3,(H,20,21)/t12?,13?,16?,17-/m0/s1
InChIKeyBIXQPUYWHOHDTE-AMCGCOJJSA-N
XLogP2.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S)-N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

N-(3-methylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119285436
N-(2,3-dimethylcyclopentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 64907413
N-(2,3-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43185707
(3S)-N-(1-acetylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 97311671
N-(2-methyloxolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 82729225
N-(1,1-dioxothiolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24698231
N-(5-oxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106187443
N-[(1R,2R)-2-hydroxycyclohexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 107221971
(3S)-N-(3-hydroxy-2,2-dimethylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104940484
(3S)-N-(3-ethyl-2-methylcyclopentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896608
N-(2-phenylcyclopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119281644
(3R)-N',N'-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
CID 83021398

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104896600) is (3S)-N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC1CCC(NC(=O)[C@@H]2Cc3ccccc3CN2)CC1C.
What is the InChIKey of (3S)-N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is BIXQPUYWHOHDTE-AMCGCOJJSA-N. The full InChI is InChI=1S/C18H26N2O/c1-12-7-8-16(9-13(12)2)20-18(21)17-10-14-5-3-4-6-15(14)11-19-17/h3-6,12-13,16-17,19H,7-11H2,1-2H3,(H,20,21)/t12?,13?,16?,17-/m0/s1.
What are the key properties of (3S)-N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 286.42 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104896600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).