1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide

C15H17ClN2O3 — CID 104630197

IUPAC1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide
SMILESCCC(CO)(CO)NC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C15H17ClN2O3/c1-2-15(8-19,9-20)18-14(21)12-7-10-5-3-4-6-11(10)13(16)17-12/h3-7,19-20H,2,8-9H2,1H3,(H,18,21)
InChIKeyYUZMFBQXBNNUGI-UHFFFAOYSA-N
MW308.76 g/mol
LogP1.75
Rot. Bonds5

About 1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide

1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide (PubChem CID 104630197) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is 1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide
PubChem CID104630197
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Name1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide
SMILESCCC(CO)(CO)NC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C15H17ClN2O3/c1-2-15(8-19,9-20)18-14(21)12-7-10-5-3-4-6-11(10)13(16)17-12/h3-7,19-20H,2,8-9H2,1H3,(H,18,21)
InChIKeyYUZMFBQXBNNUGI-UHFFFAOYSA-N
XLogP1.75
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-chloro-N-(1-hydroxy-2-methylbutan-2-yl)isoquinoline-3-carboxamide
CID 64551993
1-chloro-N-(4-hydroxy-2-methylbutan-2-yl)isoquinoline-3-carboxamide
CID 115968973
1-chloro-N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-3-carboxamide
CID 115282633
1-chloro-N-(1-methoxy-2-methylpropan-2-yl)isoquinoline-3-carboxamide
CID 115617043
methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate
CID 43343362
4-chloro-N-(3-ethylpentan-3-yl)quinoline-2-carboxamide
CID 65038366
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]pyridine-2-carboxamide
CID 103890812
1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide
CID 43567471
1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide
CID 43342754
N-[3-(hydroxymethyl)pentan-3-yl]quinoline-2-carboxamide
CID 62517417
1-chloro-N-(1-methylcyclobutyl)isoquinoline-3-carboxamide
CID 115766236
1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide
CID 43372252

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide (CID 104630197) is 1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide is CCC(CO)(CO)NC(=O)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide?
The InChIKey is YUZMFBQXBNNUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-2-15(8-19,9-20)18-14(21)12-7-10-5-3-4-6-11(10)13(16)17-12/h3-7,19-20H,2,8-9H2,1H3,(H,18,21).
What are the key properties of 1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide?
1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide has a molecular weight of 308.76 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 104630197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).