(7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one

C27H30N4O3 — CID 28629541

IUPAC(7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(C)nc(N4CCN(c5ccccc5)CC4)nc3C2)c(OC)c1
InChIInChI=1S/C27H30N4O3/c1-18-26-23(15-19(16-24(26)32)22-10-9-21(33-2)17-25(22)34-3)29-27(28-18)31-13-11-30(12-14-31)20-7-5-4-6-8-20/h4-10,17,19H,11-16H2,1-3H3/t19-/m0/s1
InChIKeyCTERVMPCFKCIRM-IBGZPJMESA-N
MW458.56 g/mol
LogP4.04
Rot. Bonds5

About (7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one

(7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 28629541) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is (7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID28629541
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name(7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(C)nc(N4CCN(c5ccccc5)CC4)nc3C2)c(OC)c1
InChIInChI=1S/C27H30N4O3/c1-18-26-23(15-19(16-24(26)32)22-10-9-21(33-2)17-25(22)34-3)29-27(28-18)31-13-11-30(12-14-31)20-7-5-4-6-8-20/h4-10,17,19H,11-16H2,1-3H3/t19-/m0/s1
InChIKeyCTERVMPCFKCIRM-IBGZPJMESA-N
XLogP4.04
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 7445342
(7R)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 27892857
(7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
CID 40900113
7-(furan-2-yl)-4-methyl-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 2990960
(6R)-6-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 29101048
(7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 41455625
(7S)-7-(2-fluorophenyl)-4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 29109563
(7S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4,7-dimethyl-7,8-dihydro-6H-quinazolin-5-one
CID 40696747
(7R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(2-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 41386820
(7S)-4-methyl-7-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 7447113
1-[4-methyl-7-(2-methylphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperidine-4-carboxamide
CID 25249544
2-amino-7-[2-(3-methoxyphenyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 71210204

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one (CID 28629541) is (7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one is COc1ccc([C@@H]2CC(=O)c3c(C)nc(N4CCN(c5ccccc5)CC4)nc3C2)c(OC)c1.
What is the InChIKey of (7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is CTERVMPCFKCIRM-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30N4O3/c1-18-26-23(15-19(16-24(26)32)22-10-9-21(33-2)17-25(22)34-3)29-27(28-18)31-13-11-30(12-14-31)20-7-5-4-6-8-20/h4-10,17,19H,11-16H2,1-3H3/t19-/m0/s1.
What are the key properties of (7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
(7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 458.56 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2,4-dimethoxyphenyl)-4-methyl-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 28629541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).