(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate

C23H21N3O4 — CID 135723646

IUPAC(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)OCc1nc2c(C)cccc2c(=O)[nH]1
InChIInChI=1S/C23H21N3O4/c1-14-6-5-9-18-22(14)24-20(25-23(18)29)13-30-21(28)12-19-17-8-4-3-7-16(17)10-11-26(19)15(2)27/h3-11,19H,12-13H2,1-2H3,(H,24,25,29)/t19-/m0/s1
InChIKeyUDRIXCQIAOLEJK-IBGZPJMESA-N
MW403.44 g/mol
LogP3.24
Rot. Bonds4

About (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate

(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate (PubChem CID 135723646) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate
PubChem CID135723646
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)OCc1nc2c(C)cccc2c(=O)[nH]1
InChIInChI=1S/C23H21N3O4/c1-14-6-5-9-18-22(14)24-20(25-23(18)29)13-30-21(28)12-19-17-8-4-3-7-16(17)10-11-26(19)15(2)27/h3-11,19H,12-13H2,1-2H3,(H,24,25,29)/t19-/m0/s1
InChIKeyUDRIXCQIAOLEJK-IBGZPJMESA-N
XLogP3.24
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

benzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate
CID 51238546
2-(hydroxymethyl)-8-methyl-3H-quinazolin-4-one
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(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-methylfuran-3-carboxylate
CID 135815729
N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-chlorobenzohydrazide
CID 51229364
N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-1H-pyrrole-2-carbohydrazide
CID 78818003
2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-(2-methoxyethyl)amino]acetic acid
CID 119189073
2-(2-acetyl-1H-isoquinolin-1-yl)-N'-[2-(2-methoxyanilino)acetyl]acetohydrazide
CID 55495931
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 17476047
(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 135901469
2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide
CID 134044607
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate
CID 55424573
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1H-indazol-7-yl)acetamide
CID 34202769

Frequently Asked Questions

What is the IUPAC name of (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate?
The IUPAC name of (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate (CID 135723646) is (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate is CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)OCc1nc2c(C)cccc2c(=O)[nH]1.
What is the InChIKey of (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate?
The InChIKey is UDRIXCQIAOLEJK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21N3O4/c1-14-6-5-9-18-22(14)24-20(25-23(18)29)13-30-21(28)12-19-17-8-4-3-7-16(17)10-11-26(19)15(2)27/h3-11,19H,12-13H2,1-2H3,(H,24,25,29)/t19-/m0/s1.
What are the key properties of (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate?
(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate has a molecular weight of 403.44 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 135723646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).