7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)quinazolin-4-one

C32H33N3O3S — CID 22333573

IUPAC7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)quinazolin-4-one
SMILESCC(C)(C)C(=O)CSc1nc2cc(C(=O)N3CCc4ccccc4C3)ccc2c(=O)n1CCc1ccccc1
InChIInChI=1S/C32H33N3O3S/c1-32(2,3)28(36)21-39-31-33-27-19-24(29(37)34-17-16-23-11-7-8-12-25(23)20-34)13-14-26(27)30(38)35(31)18-15-22-9-5-4-6-10-22/h4-14,19H,15-18,20-21H2,1-3H3
InChIKeyLFTSOEOFXBMCLJ-UHFFFAOYSA-N
MW539.70 g/mol
LogP5.55
Rot. Bonds7

About 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)quinazolin-4-one

7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)quinazolin-4-one (PubChem CID 22333573) has the molecular formula C32H33N3O3S and a molecular weight of 539.70 g/mol. Its IUPAC name is 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)quinazolin-4-one
PubChem CID22333573
Molecular FormulaC32H33N3O3S
Molecular Weight539.70 g/mol
Exact Mass539.22
IUPAC Name7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)quinazolin-4-one
SMILESCC(C)(C)C(=O)CSc1nc2cc(C(=O)N3CCc4ccccc4C3)ccc2c(=O)n1CCc1ccccc1
InChIInChI=1S/C32H33N3O3S/c1-32(2,3)28(36)21-39-31-33-27-19-24(29(37)34-17-16-23-11-7-8-12-25(23)20-34)13-14-26(27)30(38)35(31)18-15-22-9-5-4-6-10-22/h4-14,19H,15-18,20-21H2,1-3H3
InChIKeyLFTSOEOFXBMCLJ-UHFFFAOYSA-N
XLogP5.55
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)quinazolin-4-one with MolForge

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Related Compounds

2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 22333569
2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile
CID 15997017
methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 7469138
7-(morpholine-4-carbonyl)-3-(2-phenylethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 23798581
methyl 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 55312351
N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide
CID 22333578
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 42205065
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-(2-phenylethyl)-N-propylquinazoline-7-carboxamide
CID 46284183
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 46362504
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 46362440
N-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide
CID 22333625
ethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate
CID 23996830

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)quinazolin-4-one?
The IUPAC name of 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)quinazolin-4-one (CID 22333573) is 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)quinazolin-4-one.
What is the SMILES notation for 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)quinazolin-4-one?
The canonical SMILES for 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)quinazolin-4-one is CC(C)(C)C(=O)CSc1nc2cc(C(=O)N3CCc4ccccc4C3)ccc2c(=O)n1CCc1ccccc1.
What is the InChIKey of 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)quinazolin-4-one?
The InChIKey is LFTSOEOFXBMCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O3S/c1-32(2,3)28(36)21-39-31-33-27-19-24(29(37)34-17-16-23-11-7-8-12-25(23)20-34)13-14-26(27)30(38)35(31)18-15-22-9-5-4-6-10-22/h4-14,19H,15-18,20-21H2,1-3H3.
What are the key properties of 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)quinazolin-4-one?
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)quinazolin-4-one has a molecular weight of 539.70 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)quinazolin-4-one is sourced from PubChem (CID 22333573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).