1-isoquinolin-1-yl-4-(methylamino)butane-1,2-diol

C14H18N2O2 — CID 171890434

IUPAC1-isoquinolin-1-yl-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1nccc2ccccc12
InChIInChI=1S/C14H18N2O2/c1-15-8-7-12(17)14(18)13-11-5-3-2-4-10(11)6-9-16-13/h2-6,9,12,14-15,17-18H,7-8H2,1H3
InChIKeyJGXAWRSTBAMJKE-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.24
Rot. Bonds5

About 1-isoquinolin-1-yl-4-(methylamino)butane-1,2-diol

1-isoquinolin-1-yl-4-(methylamino)butane-1,2-diol (PubChem CID 171890434) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-isoquinolin-1-yl-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-isoquinolin-1-yl-4-(methylamino)butane-1,2-diol
PubChem CID171890434
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-isoquinolin-1-yl-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1nccc2ccccc12
InChIInChI=1S/C14H18N2O2/c1-15-8-7-12(17)14(18)13-11-5-3-2-4-10(11)6-9-16-13/h2-6,9,12,14-15,17-18H,7-8H2,1H3
InChIKeyJGXAWRSTBAMJKE-UHFFFAOYSA-N
XLogP1.24
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-isoquinolin-1-yl-4-(methylamino)butane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R)-1,2-di(isoquinolin-1-yl)ethane-1,2-diol
CID 125479415
isoquinolin-1-ylmethanediol
CID 57261748
S-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate
CID 171876101
4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol
CID 171891241
(3,5-dimethylphenyl)-isoquinolin-1-ylmethanol
CID 63948839
(3R)-3-isoquinolin-1-yl-3-(methylamino)propan-1-ol
CID 97167713
(2,3-difluoro-4-methylphenyl)-isoquinolin-1-ylmethanol
CID 107512883
isoquinolin-1-yl-(4-methoxyphenyl)methanol
CID 4211286
2-isoquinolin-1-yl-N,3-dimethylbutan-1-amine
CID 116995264
(1S)-2-(tert-butylamino)-1-isoquinolin-1-ylethanol
CID 155154320
1-(2-amino-3-pyridinyl)-4-(methylamino)butane-1,2-diol
CID 171889665
1-isoquinolin-1-yl-3-phenylpropan-1-ol
CID 63950464

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-1-yl-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-isoquinolin-1-yl-4-(methylamino)butane-1,2-diol (CID 171890434) is 1-isoquinolin-1-yl-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-isoquinolin-1-yl-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-isoquinolin-1-yl-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1nccc2ccccc12.
What is the InChIKey of 1-isoquinolin-1-yl-4-(methylamino)butane-1,2-diol?
The InChIKey is JGXAWRSTBAMJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-15-8-7-12(17)14(18)13-11-5-3-2-4-10(11)6-9-16-13/h2-6,9,12,14-15,17-18H,7-8H2,1H3.
What are the key properties of 1-isoquinolin-1-yl-4-(methylamino)butane-1,2-diol?
1-isoquinolin-1-yl-4-(methylamino)butane-1,2-diol has a molecular weight of 246.31 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-1-yl-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).