N-[(2-hydroxycyclohexyl)methyl]-N-methylisoquinoline-1-carboxamide

C18H22N2O2 — CID 110003844

IUPACN-[(2-hydroxycyclohexyl)methyl]-N-methylisoquinoline-1-carboxamide
SMILESCN(CC1CCCCC1O)C(=O)c1nccc2ccccc12
InChIInChI=1S/C18H22N2O2/c1-20(12-14-7-3-5-9-16(14)21)18(22)17-15-8-4-2-6-13(15)10-11-19-17/h2,4,6,8,10-11,14,16,21H,3,5,7,9,12H2,1H3
InChIKeyOWYBPBIAQLWJLD-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.86
Rot. Bonds3

About N-[(2-hydroxycyclohexyl)methyl]-N-methylisoquinoline-1-carboxamide

N-[(2-hydroxycyclohexyl)methyl]-N-methylisoquinoline-1-carboxamide (PubChem CID 110003844) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-[(2-hydroxycyclohexyl)methyl]-N-methylisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxycyclohexyl)methyl]-N-methylisoquinoline-1-carboxamide
PubChem CID110003844
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC NameN-[(2-hydroxycyclohexyl)methyl]-N-methylisoquinoline-1-carboxamide
SMILESCN(CC1CCCCC1O)C(=O)c1nccc2ccccc12
InChIInChI=1S/C18H22N2O2/c1-20(12-14-7-3-5-9-16(14)21)18(22)17-15-8-4-2-6-13(15)10-11-19-17/h2,4,6,8,10-11,14,16,21H,3,5,7,9,12H2,1H3
InChIKeyOWYBPBIAQLWJLD-UHFFFAOYSA-N
XLogP2.86
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide
CID 95148453
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-methylisoquinoline-1-carboxamide
CID 29115615
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide
CID 95284325
6-chloro-N-[(2-hydroxycyclohexyl)methyl]-N-methylquinoline-8-carboxamide
CID 110003642
N-(2-aminopropyl)-N-methylisoquinoline-1-carboxamide
CID 63755212
N-[(2-hydroxycyclopentyl)methyl]-N-methyl-4-phenoxypyridine-2-carboxamide
CID 109399798
N-[(2-hydroxycyclopentyl)methyl]-N-methyl-2-(1-oxophthalazin-2-yl)acetamide
CID 109399939
N-[(2-hydroxycyclohexyl)methyl]-N-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 110003773
2-acetyl-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-1H-indole-3-carboxamide
CID 154845653
N-heptan-4-yl-N-methylisoquinoline-1-carboxamide
CID 138509693
N-(cyclohexylmethyl)isoquinoline-1-carboxamide
CID 1438626
(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone
CID 106671738

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxycyclohexyl)methyl]-N-methylisoquinoline-1-carboxamide?
The IUPAC name of N-[(2-hydroxycyclohexyl)methyl]-N-methylisoquinoline-1-carboxamide (CID 110003844) is N-[(2-hydroxycyclohexyl)methyl]-N-methylisoquinoline-1-carboxamide.
What is the SMILES notation for N-[(2-hydroxycyclohexyl)methyl]-N-methylisoquinoline-1-carboxamide?
The canonical SMILES for N-[(2-hydroxycyclohexyl)methyl]-N-methylisoquinoline-1-carboxamide is CN(CC1CCCCC1O)C(=O)c1nccc2ccccc12.
What is the InChIKey of N-[(2-hydroxycyclohexyl)methyl]-N-methylisoquinoline-1-carboxamide?
The InChIKey is OWYBPBIAQLWJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-20(12-14-7-3-5-9-16(14)21)18(22)17-15-8-4-2-6-13(15)10-11-19-17/h2,4,6,8,10-11,14,16,21H,3,5,7,9,12H2,1H3.
What are the key properties of N-[(2-hydroxycyclohexyl)methyl]-N-methylisoquinoline-1-carboxamide?
N-[(2-hydroxycyclohexyl)methyl]-N-methylisoquinoline-1-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxycyclohexyl)methyl]-N-methylisoquinoline-1-carboxamide is sourced from PubChem (CID 110003844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).