6-chloro-2-(2-cyanoacetyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide

C22H17ClN4O2 — CID 156906314

IUPAC6-chloro-2-(2-cyanoacetyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESN#CCC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C22H17ClN4O2/c23-16-6-5-15-12-27(21(28)7-8-24)13-19(18(15)9-16)22(29)26-20-11-25-10-14-3-1-2-4-17(14)20/h1-6,9-11,19H,7,12-13H2,(H,26,29)
InChIKeyZAXAQOGTEJZPRU-UHFFFAOYSA-N
MW404.86 g/mol
LogP3.87
Rot. Bonds3

About 6-chloro-2-(2-cyanoacetyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide

6-chloro-2-(2-cyanoacetyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 156906314) has the molecular formula C22H17ClN4O2 and a molecular weight of 404.86 g/mol. Its IUPAC name is 6-chloro-2-(2-cyanoacetyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-(2-cyanoacetyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID156906314
Molecular FormulaC22H17ClN4O2
Molecular Weight404.86 g/mol
Exact Mass404.10
IUPAC Name6-chloro-2-(2-cyanoacetyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESN#CCC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C22H17ClN4O2/c23-16-6-5-15-12-27(21(28)7-8-24)13-19(18(15)9-16)22(29)26-20-11-25-10-14-3-1-2-4-17(14)20/h1-6,9-11,19H,7,12-13H2,(H,26,29)
InChIKeyZAXAQOGTEJZPRU-UHFFFAOYSA-N
XLogP3.87
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2-cyanoacetyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-2-(2-cyanoacetyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 156906314) is 6-chloro-2-(2-cyanoacetyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-2-(2-cyanoacetyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-2-(2-cyanoacetyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide is N#CCC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1.
What is the InChIKey of 6-chloro-2-(2-cyanoacetyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is ZAXAQOGTEJZPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2/c23-16-6-5-15-12-27(21(28)7-8-24)13-19(18(15)9-16)22(29)26-20-11-25-10-14-3-1-2-4-17(14)20/h1-6,9-11,19H,7,12-13H2,(H,26,29).
What are the key properties of 6-chloro-2-(2-cyanoacetyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
6-chloro-2-(2-cyanoacetyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 404.86 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2-cyanoacetyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 156906314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).