[1-(azepan-1-yl)isoquinolin-4-yl]methanol

C16H20N2O — CID 106767904

IUPAC[1-(azepan-1-yl)isoquinolin-4-yl]methanol
SMILESOCc1cnc(N2CCCCCC2)c2ccccc12
InChIInChI=1S/C16H20N2O/c19-12-13-11-17-16(15-8-4-3-7-14(13)15)18-9-5-1-2-6-10-18/h3-4,7-8,11,19H,1-2,5-6,9-10,12H2
InChIKeyCWSNNIDDPWZHRU-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.11
Rot. Bonds2

About [1-(azepan-1-yl)isoquinolin-4-yl]methanol

[1-(azepan-1-yl)isoquinolin-4-yl]methanol (PubChem CID 106767904) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is [1-(azepan-1-yl)isoquinolin-4-yl]methanol.

Molecular Properties

Compound Name[1-(azepan-1-yl)isoquinolin-4-yl]methanol
PubChem CID106767904
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name[1-(azepan-1-yl)isoquinolin-4-yl]methanol
SMILESOCc1cnc(N2CCCCCC2)c2ccccc12
InChIInChI=1S/C16H20N2O/c19-12-13-11-17-16(15-8-4-3-7-14(13)15)18-9-5-1-2-6-10-18/h3-4,7-8,11,19H,1-2,5-6,9-10,12H2
InChIKeyCWSNNIDDPWZHRU-UHFFFAOYSA-N
XLogP3.11
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Phenyl-3-(4-(pyridin-2-yl)piperazin-1-yl)propan-1-ol
CID 10827876
N-[7-(1-Hydroxy-ethyl)-isoquinolin-1-yl]-guanidine
CID 44339260
6-(5-Hydroxymethyl-pyridin-3-yl)-3,4-dihydro-2H-[1,8]naphthyridine-1-carboxylic acid amide
CID 86305808
6-[5-[2-(hydroxymethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 86306013
N-(7-Hydroxymethyl-isoquinolin-1-yl)-guanidine
CID 44339280
[2-[6-(Methylamino)-3-pyridinyl]phenyl]methanol
CID 49795829
Isoquinolin-4-ylmethanol
CID 12746377
(4-(2-Amino-5-phenylpyridin-3-yl)phenyl)methanol
CID 46229881
[2-[3-(4-Methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methanol
CID 126472534
Isoquinolin-4-yl(phenyl)methanol
CID 63939950
1-(Isoquinolin-4-yl)ethanol
CID 13465903
[2-(4-Methyl-1,4-diazepan-1-yl)quinolin-3-yl]methanol
CID 28963666

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)isoquinolin-4-yl]methanol?
The IUPAC name of [1-(azepan-1-yl)isoquinolin-4-yl]methanol (CID 106767904) is [1-(azepan-1-yl)isoquinolin-4-yl]methanol.
What is the SMILES notation for [1-(azepan-1-yl)isoquinolin-4-yl]methanol?
The canonical SMILES for [1-(azepan-1-yl)isoquinolin-4-yl]methanol is OCc1cnc(N2CCCCCC2)c2ccccc12.
What is the InChIKey of [1-(azepan-1-yl)isoquinolin-4-yl]methanol?
The InChIKey is CWSNNIDDPWZHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c19-12-13-11-17-16(15-8-4-3-7-14(13)15)18-9-5-1-2-6-10-18/h3-4,7-8,11,19H,1-2,5-6,9-10,12H2.
What are the key properties of [1-(azepan-1-yl)isoquinolin-4-yl]methanol?
[1-(azepan-1-yl)isoquinolin-4-yl]methanol has a molecular weight of 256.35 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)isoquinolin-4-yl]methanol is sourced from PubChem (CID 106767904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).