N-(cyclohexylmethyl)isoquinoline-1-carboxamide

C17H20N2O — CID 1438626

IUPACN-(cyclohexylmethyl)isoquinoline-1-carboxamide
SMILESO=C(NCC1CCCCC1)c1nccc2ccccc12
InChIInChI=1S/C17H20N2O/c20-17(19-12-13-6-2-1-3-7-13)16-15-9-5-4-8-14(15)10-11-18-16/h4-5,8-11,13H,1-3,6-7,12H2,(H,19,20)
InChIKeyMTXJFTLHFFCUTL-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.54
Rot. Bonds3

About N-(cyclohexylmethyl)isoquinoline-1-carboxamide

N-(cyclohexylmethyl)isoquinoline-1-carboxamide (PubChem CID 1438626) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is N-(cyclohexylmethyl)isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)isoquinoline-1-carboxamide
PubChem CID1438626
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC NameN-(cyclohexylmethyl)isoquinoline-1-carboxamide
SMILESO=C(NCC1CCCCC1)c1nccc2ccccc12
InChIInChI=1S/C17H20N2O/c20-17(19-12-13-6-2-1-3-7-13)16-15-9-5-4-8-14(15)10-11-18-16/h4-5,8-11,13H,1-3,6-7,12H2,(H,19,20)
InChIKeyMTXJFTLHFFCUTL-UHFFFAOYSA-N
XLogP3.54
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-(bromomethyl)cyclopentyl]methyl]isoquinoline-1-carboxamide
CID 114317088
N-(cyclohexylmethyl)quinoline-2-carboxamide
CID 2496984
N-[2-(aminomethyl)cyclohexyl]isoquinoline-1-carboxamide;dihydrochloride
CID 119610583
N-(cyclohexylmethyl)-3-[(4-ethylnaphthalene-1-carbonyl)amino]pyrazine-2-carboxamide
CID 58973371
N-(cyclohexylmethyl)-2-naphthalen-1-yloxyacetamide
CID 2504525
N-[(3,3-dimethylpiperidin-2-yl)methyl]isoquinoline-1-carboxamide;dihydrochloride
CID 120670834
N-(3-cyclohexyl-2,4-dioxoimidazolidin-1-yl)isoquinoline-1-carboxamide
CID 6492010
N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
N-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide
CID 126435802
N-[2-(methylamino)propyl]isoquinoline-1-carboxamide;dihydrochloride
CID 120831709
1-amino-N-(cyclobutylmethyl)isoquinoline-3-carboxamide
CID 55041878
N-cyanoisoquinoline-1-carboxamide
CID 79195408

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)isoquinoline-1-carboxamide?
The IUPAC name of N-(cyclohexylmethyl)isoquinoline-1-carboxamide (CID 1438626) is N-(cyclohexylmethyl)isoquinoline-1-carboxamide.
What is the SMILES notation for N-(cyclohexylmethyl)isoquinoline-1-carboxamide?
The canonical SMILES for N-(cyclohexylmethyl)isoquinoline-1-carboxamide is O=C(NCC1CCCCC1)c1nccc2ccccc12.
What is the InChIKey of N-(cyclohexylmethyl)isoquinoline-1-carboxamide?
The InChIKey is MTXJFTLHFFCUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c20-17(19-12-13-6-2-1-3-7-13)16-15-9-5-4-8-14(15)10-11-18-16/h4-5,8-11,13H,1-3,6-7,12H2,(H,19,20).
What are the key properties of N-(cyclohexylmethyl)isoquinoline-1-carboxamide?
N-(cyclohexylmethyl)isoquinoline-1-carboxamide has a molecular weight of 268.36 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)isoquinoline-1-carboxamide is sourced from PubChem (CID 1438626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).