N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-oxo-1H-quinoline-3-carboxamide

C21H19N3O3 — CID 66676066

IUPACN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-oxo-1H-quinoline-3-carboxamide
SMILESCC(=O)N1CCc2ccc(NC(=O)c3c[nH]c4ccccc4c3=O)cc2C1
InChIInChI=1S/C21H19N3O3/c1-13(25)24-9-8-14-6-7-16(10-15(14)12-24)23-21(27)18-11-22-19-5-3-2-4-17(19)20(18)26/h2-7,10-11H,8-9,12H2,1H3,(H,22,26)(H,23,27)
InChIKeyVANYQEGCENLPDD-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.68
Rot. Bonds2

About N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-oxo-1H-quinoline-3-carboxamide

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 66676066) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-oxo-1H-quinoline-3-carboxamide
PubChem CID66676066
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-oxo-1H-quinoline-3-carboxamide
SMILESCC(=O)N1CCc2ccc(NC(=O)c3c[nH]c4ccccc4c3=O)cc2C1
InChIInChI=1S/C21H19N3O3/c1-13(25)24-9-8-14-6-7-16(10-15(14)12-24)23-21(27)18-11-22-19-5-3-2-4-17(19)20(18)26/h2-7,10-11H,8-9,12H2,1H3,(H,22,26)(H,23,27)
InChIKeyVANYQEGCENLPDD-UHFFFAOYSA-N
XLogP2.68
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-oxo-1H-quinoline-3-carboxamide (CID 66676066) is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-oxo-1H-quinoline-3-carboxamide is CC(=O)N1CCc2ccc(NC(=O)c3c[nH]c4ccccc4c3=O)cc2C1.
What is the InChIKey of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is VANYQEGCENLPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-13(25)24-9-8-14-6-7-16(10-15(14)12-24)23-21(27)18-11-22-19-5-3-2-4-17(19)20(18)26/h2-7,10-11H,8-9,12H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-oxo-1H-quinoline-3-carboxamide?
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 66676066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).