1-chloro-N-(1-methoxy-2-methylpropan-2-yl)isoquinoline-3-carboxamide

C15H17ClN2O2 — CID 115617043

IUPAC1-chloro-N-(1-methoxy-2-methylpropan-2-yl)isoquinoline-3-carboxamide
SMILESCOCC(C)(C)NC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C15H17ClN2O2/c1-15(2,9-20-3)18-14(19)12-8-10-6-4-5-7-11(10)13(16)17-12/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeySBNSREYTURXCSP-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.04
Rot. Bonds4

About 1-chloro-N-(1-methoxy-2-methylpropan-2-yl)isoquinoline-3-carboxamide

1-chloro-N-(1-methoxy-2-methylpropan-2-yl)isoquinoline-3-carboxamide (PubChem CID 115617043) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 1-chloro-N-(1-methoxy-2-methylpropan-2-yl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(1-methoxy-2-methylpropan-2-yl)isoquinoline-3-carboxamide
PubChem CID115617043
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name1-chloro-N-(1-methoxy-2-methylpropan-2-yl)isoquinoline-3-carboxamide
SMILESCOCC(C)(C)NC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C15H17ClN2O2/c1-15(2,9-20-3)18-14(19)12-8-10-6-4-5-7-11(10)13(16)17-12/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeySBNSREYTURXCSP-UHFFFAOYSA-N
XLogP3.04
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloro-N-(1-methoxy-2-methylpropan-2-yl)isoquinoline-3-carboxamide 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

1-chloro-N-(4-hydroxy-2-methylbutan-2-yl)isoquinoline-3-carboxamide
CID 115968973
methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate
CID 43343362
1-chloro-N-(1-hydroxy-2-methylbutan-2-yl)isoquinoline-3-carboxamide
CID 64551993
1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide
CID 104630197
1-chloro-N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-3-carboxamide
CID 115282633
1-amino-N-(2-methylbutan-2-yl)isoquinoline-3-carboxamide
CID 55043674
1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide
CID 43342754
1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide
CID 43372252
1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide
CID 113276462
1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide
CID 115649059
1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide
CID 43567471
3-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369966

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(1-methoxy-2-methylpropan-2-yl)isoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-(1-methoxy-2-methylpropan-2-yl)isoquinoline-3-carboxamide (CID 115617043) is 1-chloro-N-(1-methoxy-2-methylpropan-2-yl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-(1-methoxy-2-methylpropan-2-yl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-(1-methoxy-2-methylpropan-2-yl)isoquinoline-3-carboxamide is COCC(C)(C)NC(=O)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-N-(1-methoxy-2-methylpropan-2-yl)isoquinoline-3-carboxamide?
The InChIKey is SBNSREYTURXCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-15(2,9-20-3)18-14(19)12-8-10-6-4-5-7-11(10)13(16)17-12/h4-8H,9H2,1-3H3,(H,18,19).
What are the key properties of 1-chloro-N-(1-methoxy-2-methylpropan-2-yl)isoquinoline-3-carboxamide?
1-chloro-N-(1-methoxy-2-methylpropan-2-yl)isoquinoline-3-carboxamide has a molecular weight of 292.77 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(1-methoxy-2-methylpropan-2-yl)isoquinoline-3-carboxamide is sourced from PubChem (CID 115617043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).