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

C26H28N4O2 — CID 41386657

IUPAC(7S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1ccc(N2CCN(c3ncc4c(n3)C[C@H](c3ccc(C)cc3)CC4=O)CC2)cc1
InChIInChI=1S/C26H28N4O2/c1-18-3-5-19(6-4-18)20-15-24-23(25(31)16-20)17-27-26(28-24)30-13-11-29(12-14-30)21-7-9-22(32-2)10-8-21/h3-10,17,20H,11-16H2,1-2H3/t20-/m0/s1
InChIKeyMJAREKVBSRUOAI-FQEVSTJZSA-N
MW428.54 g/mol
LogP4.03
Rot. Bonds4

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

(7S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 41386657) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (7S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID41386657
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name(7S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1ccc(N2CCN(c3ncc4c(n3)C[C@H](c3ccc(C)cc3)CC4=O)CC2)cc1
InChIInChI=1S/C26H28N4O2/c1-18-3-5-19(6-4-18)20-15-24-23(25(31)16-20)17-27-26(28-24)30-13-11-29(12-14-30)21-7-9-22(32-2)10-8-21/h3-10,17,20H,11-16H2,1-2H3/t20-/m0/s1
InChIKeyMJAREKVBSRUOAI-FQEVSTJZSA-N
XLogP4.03
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
4-[7-(4-methylphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde
CID 16566970
(7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
CID 40900113
(7R)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 98216835
(7R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 99721337
(7R)-2-(4-methoxyanilino)-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 1415093
(7S)-7-(3,5-difluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
CID 28629708
(7R)-7-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 42570579
2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one
CID 17190243
(7S)-7-(2-methylphenyl)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 28629651
(7R)-7-(3,5-difluorophenyl)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 28629706
N-[7-(4-methoxyphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide
CID 3139680

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one (CID 41386657) is (7S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one is COc1ccc(N2CCN(c3ncc4c(n3)C[C@H](c3ccc(C)cc3)CC4=O)CC2)cc1.
What is the InChIKey of (7S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is MJAREKVBSRUOAI-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-18-3-5-19(6-4-18)20-15-24-23(25(31)16-20)17-27-26(28-24)30-13-11-29(12-14-30)21-7-9-22(32-2)10-8-21/h3-10,17,20H,11-16H2,1-2H3/t20-/m0/s1.
What are the key properties of (7S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one?
(7S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 428.54 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 41386657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).