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

C24H20ClN5O2 — CID 156906320

IUPAC6-chloro-N-isoquinolin-4-yl-2-(3-methylimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCn1cncc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C24H20ClN5O2/c1-29-14-27-11-22(29)24(32)30-12-16-6-7-17(25)8-19(16)20(13-30)23(31)28-21-10-26-9-15-4-2-3-5-18(15)21/h2-11,14,20H,12-13H2,1H3,(H,28,31)
InChIKeyNABYXCUJYBHZGW-UHFFFAOYSA-N
MW445.91 g/mol
LogP4.00
Rot. Bonds3

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

6-chloro-N-isoquinolin-4-yl-2-(3-methylimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 156906320) has the molecular formula C24H20ClN5O2 and a molecular weight of 445.91 g/mol. Its IUPAC name is 6-chloro-N-isoquinolin-4-yl-2-(3-methylimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-isoquinolin-4-yl-2-(3-methylimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID156906320
Molecular FormulaC24H20ClN5O2
Molecular Weight445.91 g/mol
Exact Mass445.13
IUPAC Name6-chloro-N-isoquinolin-4-yl-2-(3-methylimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCn1cncc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C24H20ClN5O2/c1-29-14-27-11-22(29)24(32)30-12-16-6-7-17(25)8-19(16)20(13-30)23(31)28-21-10-26-9-15-4-2-3-5-18(15)21/h2-11,14,20H,12-13H2,1H3,(H,28,31)
InChIKeyNABYXCUJYBHZGW-UHFFFAOYSA-N
XLogP4.00
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-N-isoquinolin-4-yl-2-(3-methylimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-isoquinolin-4-yl-2-(3-methylimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-isoquinolin-4-yl-2-(3-methylimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 156906320) is 6-chloro-N-isoquinolin-4-yl-2-(3-methylimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-isoquinolin-4-yl-2-(3-methylimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-isoquinolin-4-yl-2-(3-methylimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide is Cn1cncc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1.
What is the InChIKey of 6-chloro-N-isoquinolin-4-yl-2-(3-methylimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is NABYXCUJYBHZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O2/c1-29-14-27-11-22(29)24(32)30-12-16-6-7-17(25)8-19(16)20(13-30)23(31)28-21-10-26-9-15-4-2-3-5-18(15)21/h2-11,14,20H,12-13H2,1H3,(H,28,31).
What are the key properties of 6-chloro-N-isoquinolin-4-yl-2-(3-methylimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide?
6-chloro-N-isoquinolin-4-yl-2-(3-methylimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 445.91 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-isoquinolin-4-yl-2-(3-methylimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 156906320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).