6-chloro-4-N-isoquinolin-4-yl-2-N-methyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide

C21H19ClN4O2 — CID 156906434

IUPAC6-chloro-4-N-isoquinolin-4-yl-2-N-methyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide
SMILESCNC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C21H19ClN4O2/c1-23-21(28)26-11-14-6-7-15(22)8-17(14)18(12-26)20(27)25-19-10-24-9-13-4-2-3-5-16(13)19/h2-10,18H,11-12H2,1H3,(H,23,28)(H,25,27)
InChIKeyJODGLUXNHMXYIP-UHFFFAOYSA-N
MW394.86 g/mol
LogP3.77
Rot. Bonds2

About 6-chloro-4-N-isoquinolin-4-yl-2-N-methyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide

6-chloro-4-N-isoquinolin-4-yl-2-N-methyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide (PubChem CID 156906434) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 6-chloro-4-N-isoquinolin-4-yl-2-N-methyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name6-chloro-4-N-isoquinolin-4-yl-2-N-methyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide
PubChem CID156906434
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name6-chloro-4-N-isoquinolin-4-yl-2-N-methyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide
SMILESCNC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C21H19ClN4O2/c1-23-21(28)26-11-14-6-7-15(22)8-17(14)18(12-26)20(27)25-19-10-24-9-13-4-2-3-5-16(13)19/h2-10,18H,11-12H2,1H3,(H,23,28)(H,25,27)
InChIKeyJODGLUXNHMXYIP-UHFFFAOYSA-N
XLogP3.77
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-isoquinolin-4-yl-2-N-methyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide?
The IUPAC name of 6-chloro-4-N-isoquinolin-4-yl-2-N-methyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide (CID 156906434) is 6-chloro-4-N-isoquinolin-4-yl-2-N-methyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide.
What is the SMILES notation for 6-chloro-4-N-isoquinolin-4-yl-2-N-methyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide?
The canonical SMILES for 6-chloro-4-N-isoquinolin-4-yl-2-N-methyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide is CNC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1.
What is the InChIKey of 6-chloro-4-N-isoquinolin-4-yl-2-N-methyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide?
The InChIKey is JODGLUXNHMXYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-23-21(28)26-11-14-6-7-15(22)8-17(14)18(12-26)20(27)25-19-10-24-9-13-4-2-3-5-16(13)19/h2-10,18H,11-12H2,1H3,(H,23,28)(H,25,27).
What are the key properties of 6-chloro-4-N-isoquinolin-4-yl-2-N-methyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide?
6-chloro-4-N-isoquinolin-4-yl-2-N-methyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide has a molecular weight of 394.86 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-isoquinolin-4-yl-2-N-methyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide is sourced from PubChem (CID 156906434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).