(7S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one

C26H27N3O4 — CID 2018745

IUPAC(7S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1cc([C@@H]2CC(=O)c3cnc(N4CCc5ccccc5C4)nc3C2)cc(OC)c1OC
InChIInChI=1S/C26H27N3O4/c1-31-23-12-19(13-24(32-2)25(23)33-3)18-10-21-20(22(30)11-18)14-27-26(28-21)29-9-8-16-6-4-5-7-17(16)15-29/h4-7,12-14,18H,8-11,15H2,1-3H3/t18-/m0/s1
InChIKeyMLBGYKIEPPSZLH-SFHVURJKSA-N
MW445.52 g/mol
LogP3.98
Rot. Bonds5

About (7S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one

(7S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 2018745) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (7S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID2018745
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name(7S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1cc([C@@H]2CC(=O)c3cnc(N4CCc5ccccc5C4)nc3C2)cc(OC)c1OC
InChIInChI=1S/C26H27N3O4/c1-31-23-12-19(13-24(32-2)25(23)33-3)18-10-21-20(22(30)11-18)14-27-26(28-21)29-9-8-16-6-4-5-7-17(16)15-29/h4-7,12-14,18H,8-11,15H2,1-3H3/t18-/m0/s1
InChIKeyMLBGYKIEPPSZLH-SFHVURJKSA-N
XLogP3.98
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one with MolForge

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Related Compounds

7-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 16584968
2-chloro-N-[(7R)-5-oxo-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 40968935
2-(3,5-dimethylpiperidin-1-yl)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 664565
(7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
CID 40900113
(7S)-7-(3-chlorophenyl)-2-(2,3-dihydroindol-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 2003040
(7R)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 98216835
(7S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 41386657
(7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 41455625
(7R)-7-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 42570579
2-methyl-3-phenyl-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66504011
(7R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(2-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 41386820
(7S)-7-(3,5-difluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
CID 28629708

Frequently Asked Questions

What is the IUPAC name of (7S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one (CID 2018745) is (7S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one is COc1cc([C@@H]2CC(=O)c3cnc(N4CCc5ccccc5C4)nc3C2)cc(OC)c1OC.
What is the InChIKey of (7S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is MLBGYKIEPPSZLH-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-31-23-12-19(13-24(32-2)25(23)33-3)18-10-21-20(22(30)11-18)14-27-26(28-21)29-9-8-16-6-4-5-7-17(16)15-29/h4-7,12-14,18H,8-11,15H2,1-3H3/t18-/m0/s1.
What are the key properties of (7S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one?
(7S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 445.52 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 2018745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).