(7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one

C27H30N4O4 — CID 40900113

IUPAC(7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1ccc(N2CCN(c3ncc4c(n3)C[C@H](c3ccc(OC)cc3OC)CC4=O)CC2)cc1
InChIInChI=1S/C27H30N4O4/c1-33-20-6-4-19(5-7-20)30-10-12-31(13-11-30)27-28-17-23-24(29-27)14-18(15-25(23)32)22-9-8-21(34-2)16-26(22)35-3/h4-9,16-18H,10-15H2,1-3H3/t18-/m0/s1
InChIKeyFOLUIFUTXHQDFZ-SFHVURJKSA-N
MW474.56 g/mol
LogP3.74
Rot. Bonds6

About (7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one

(7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 40900113) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is (7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
PubChem CID40900113
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name(7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1ccc(N2CCN(c3ncc4c(n3)C[C@H](c3ccc(OC)cc3OC)CC4=O)CC2)cc1
InChIInChI=1S/C27H30N4O4/c1-33-20-6-4-19(5-7-20)30-10-12-31(13-11-30)27-28-17-23-24(29-27)14-18(15-25(23)32)22-9-8-21(34-2)16-26(22)35-3/h4-9,16-18H,10-15H2,1-3H3/t18-/m0/s1
InChIKeyFOLUIFUTXHQDFZ-SFHVURJKSA-N
XLogP3.74
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(7R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(2-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 41386820
(7S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 41386657
7-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 16584968
(7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 28629541
(7R)-7-(2,4-dimethoxyphenyl)-2-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 28629638
(7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 7445342
(7R)-2-anilino-7-(2,4-dimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 28629810
(7S)-7-(2-methylphenyl)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 28629651
2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one
CID 17190243
(7S)-7-(3,5-difluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
CID 28629708
(7R)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 27892857
(7R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-7-(2-hydroxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 41026673

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one (CID 40900113) is (7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one is COc1ccc(N2CCN(c3ncc4c(n3)C[C@H](c3ccc(OC)cc3OC)CC4=O)CC2)cc1.
What is the InChIKey of (7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is FOLUIFUTXHQDFZ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-33-20-6-4-19(5-7-20)30-10-12-31(13-11-30)27-28-17-23-24(29-27)14-18(15-25(23)32)22-9-8-21(34-2)16-26(22)35-3/h4-9,16-18H,10-15H2,1-3H3/t18-/m0/s1.
What are the key properties of (7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one?
(7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 474.56 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 40900113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).