(3S)-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

C27H22N2O4 — CID 97259994

IUPAC(3S)-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESCCc1cc(=O)c2cc(NC(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)ccc2[nH]1
InChIInChI=1S/C27H22N2O4/c1-2-19-15-24(30)22-14-20(9-11-23(22)28-19)29-26(31)17-8-10-21-18(12-17)13-25(33-27(21)32)16-6-4-3-5-7-16/h3-12,14-15,25H,2,13H2,1H3,(H,28,30)(H,29,31)/t25-/m0/s1
InChIKeyCQGJDSOUUDMMBT-VWLOTQADSA-N
MW438.48 g/mol
LogP4.80
Rot. Bonds4

About (3S)-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

(3S)-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (PubChem CID 97259994) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is (3S)-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
PubChem CID97259994
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name(3S)-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESCCc1cc(=O)c2cc(NC(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)ccc2[nH]1
InChIInChI=1S/C27H22N2O4/c1-2-19-15-24(30)22-14-20(9-11-23(22)28-19)29-26(31)17-8-10-21-18(12-17)13-25(33-27(21)32)16-6-4-3-5-7-16/h3-12,14-15,25H,2,13H2,1H3,(H,28,30)(H,29,31)/t25-/m0/s1
InChIKeyCQGJDSOUUDMMBT-VWLOTQADSA-N
XLogP4.80
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide with MolForge

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Related Compounds

N-(4-fluorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 4913378
(3R)-N-(2,3-dihydro-1H-inden-5-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 8023393
ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
CID 7150460
(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97315472
(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274281
N-[3-(methylcarbamoyl)phenyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18208642
(3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 25396823
N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18169127
1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 166187306
1-oxo-3-phenyl-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-6-carboxamide
CID 4974011
(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274255
(3R)-N-(6-methoxy-3-pyridinyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 92519297

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of (3S)-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (CID 97259994) is (3S)-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (3S)-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for (3S)-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is CCc1cc(=O)c2cc(NC(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)ccc2[nH]1.
What is the InChIKey of (3S)-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is CQGJDSOUUDMMBT-VWLOTQADSA-N. The full InChI is InChI=1S/C27H22N2O4/c1-2-19-15-24(30)22-14-20(9-11-23(22)28-19)29-26(31)17-8-10-21-18(12-17)13-25(33-27(21)32)16-6-4-3-5-7-16/h3-12,14-15,25H,2,13H2,1H3,(H,28,30)(H,29,31)/t25-/m0/s1.
What are the key properties of (3S)-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
(3S)-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 97259994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).