4-[[2-(3-chlorophenyl)acetyl]amino]-N,N-dimethylisoquinoline-6-carboxamide

C20H18ClN3O2 — CID 169408371

IUPAC4-[[2-(3-chlorophenyl)acetyl]amino]-N,N-dimethylisoquinoline-6-carboxamide
SMILESCN(C)C(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
InChIInChI=1S/C20H18ClN3O2/c1-24(2)20(26)14-6-7-15-11-22-12-18(17(15)10-14)23-19(25)9-13-4-3-5-16(21)8-13/h3-8,10-12H,9H2,1-2H3,(H,23,25)
InChIKeyCAOMTBMUDFASIS-UHFFFAOYSA-N
MW367.84 g/mol
LogP3.77
Rot. Bonds4

About 4-[[2-(3-chlorophenyl)acetyl]amino]-N,N-dimethylisoquinoline-6-carboxamide

4-[[2-(3-chlorophenyl)acetyl]amino]-N,N-dimethylisoquinoline-6-carboxamide (PubChem CID 169408371) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenyl)acetyl]amino]-N,N-dimethylisoquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[[2-(3-chlorophenyl)acetyl]amino]-N,N-dimethylisoquinoline-6-carboxamide
PubChem CID169408371
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name4-[[2-(3-chlorophenyl)acetyl]amino]-N,N-dimethylisoquinoline-6-carboxamide
SMILESCN(C)C(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
InChIInChI=1S/C20H18ClN3O2/c1-24(2)20(26)14-6-7-15-11-22-12-18(17(15)10-14)23-19(25)9-13-4-3-5-16(21)8-13/h3-8,10-12H,9H2,1-2H3,(H,23,25)
InChIKeyCAOMTBMUDFASIS-UHFFFAOYSA-N
XLogP3.77
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chlorophenyl)acetyl]amino]-N,N-dimethylisoquinoline-6-carboxamide?
The IUPAC name of 4-[[2-(3-chlorophenyl)acetyl]amino]-N,N-dimethylisoquinoline-6-carboxamide (CID 169408371) is 4-[[2-(3-chlorophenyl)acetyl]amino]-N,N-dimethylisoquinoline-6-carboxamide.
What is the SMILES notation for 4-[[2-(3-chlorophenyl)acetyl]amino]-N,N-dimethylisoquinoline-6-carboxamide?
The canonical SMILES for 4-[[2-(3-chlorophenyl)acetyl]amino]-N,N-dimethylisoquinoline-6-carboxamide is CN(C)C(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1.
What is the InChIKey of 4-[[2-(3-chlorophenyl)acetyl]amino]-N,N-dimethylisoquinoline-6-carboxamide?
The InChIKey is CAOMTBMUDFASIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c1-24(2)20(26)14-6-7-15-11-22-12-18(17(15)10-14)23-19(25)9-13-4-3-5-16(21)8-13/h3-8,10-12H,9H2,1-2H3,(H,23,25).
What are the key properties of 4-[[2-(3-chlorophenyl)acetyl]amino]-N,N-dimethylisoquinoline-6-carboxamide?
4-[[2-(3-chlorophenyl)acetyl]amino]-N,N-dimethylisoquinoline-6-carboxamide has a molecular weight of 367.84 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chlorophenyl)acetyl]amino]-N,N-dimethylisoquinoline-6-carboxamide is sourced from PubChem (CID 169408371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).