1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide

C16H14ClN3O — CID 103714433

IUPAC1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide
SMILESCn1cccc1CNC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C16H14ClN3O/c1-20-8-4-6-12(20)10-18-16(21)14-9-11-5-2-3-7-13(11)15(17)19-14/h2-9H,10H2,1H3,(H,18,21)
InChIKeySDDCLMYZQAXKTO-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.16
Rot. Bonds3

About 1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide

1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide (PubChem CID 103714433) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide
PubChem CID103714433
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide
SMILESCn1cccc1CNC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C16H14ClN3O/c1-20-8-4-6-12(20)10-18-16(21)14-9-11-5-2-3-7-13(11)15(17)19-14/h2-9H,10H2,1H3,(H,18,21)
InChIKeySDDCLMYZQAXKTO-UHFFFAOYSA-N
XLogP3.16
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-methylpyrrol-2-yl)methyl]pyridine-2-carboxamide
CID 110471197
methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate
CID 43343362
1-chloro-N-[[3-(methylcarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide
CID 55669454
5-chloro-N-[(1-methylpyrrol-2-yl)methyl]pyrazine-2-carboxamide
CID 107257938
1-chloro-N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-3-carboxamide
CID 115282633
1-chloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]isoquinoline-3-carboxamide
CID 103822717
2-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 110474082
1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide
CID 113276462
N-[(1-methylpyrrol-2-yl)methyl]-1H-indole-3-carboxamide
CID 103713461
3,6-dichloro-N-[(1-methylpyrrol-2-yl)methyl]pyridazine-4-carboxamide
CID 106415778
1-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]isoquinoline-3-carboxamide
CID 55668901
1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide
CID 43567471

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide (CID 103714433) is 1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide is Cn1cccc1CNC(=O)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide?
The InChIKey is SDDCLMYZQAXKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-20-8-4-6-12(20)10-18-16(21)14-9-11-5-2-3-7-13(11)15(17)19-14/h2-9H,10H2,1H3,(H,18,21).
What are the key properties of 1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide?
1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide has a molecular weight of 299.76 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 103714433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).