2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide

C21H18ClN3O2 — CID 156906431

IUPAC2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C21H18ClN3O2/c1-13(26)25-11-15-6-7-16(22)8-18(15)19(12-25)21(27)24-20-10-23-9-14-4-2-3-5-17(14)20/h2-10,19H,11-12H2,1H3,(H,24,27)
InChIKeyVTQUGRCHBZGAGI-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.97
Rot. Bonds2

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

2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 156906431) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID156906431
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C21H18ClN3O2/c1-13(26)25-11-15-6-7-16(22)8-18(15)19(12-25)21(27)24-20-10-23-9-14-4-2-3-5-17(14)20/h2-10,19H,11-12H2,1H3,(H,24,27)
InChIKeyVTQUGRCHBZGAGI-UHFFFAOYSA-N
XLogP3.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide with MolForge

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Related Compounds

N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11654739
3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270887
3-amino-2-(3-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 127031252
3-amino-2-(2,4-dichlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 127031535
MAT-POS-e194df51-1
CID 156906151
MAT-POS-61f37a1a-5
CID 156906249
MAT-POS-ec6d90b7-5
CID 156906278
MAT-POS-64942dd0-3
CID 156906282
EDJ-MED-d1555997-1
CID 156906283
JIN-POS-6dc588a4-13
CID 156906375
ALP-UNI-8d415491-6
CID 156906423
2-(3-chloro-4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide
CID 156906712

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of 2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 156906431) is 2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide is CC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1.
What is the InChIKey of 2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is VTQUGRCHBZGAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-13(26)25-11-15-6-7-16(22)8-18(15)19(12-25)21(27)24-20-10-23-9-14-4-2-3-5-17(14)20/h2-10,19H,11-12H2,1H3,(H,24,27).
What are the key properties of 2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 379.85 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 156906431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).