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

C27H28N4O2 — CID 17190243

IUPAC2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1ccc(N2CCN(c3ncc4c(n3)CC(/C=C/c3ccccc3)CC4=O)CC2)cc1
InChIInChI=1S/C27H28N4O2/c1-33-23-11-9-22(10-12-23)30-13-15-31(16-14-30)27-28-19-24-25(29-27)17-21(18-26(24)32)8-7-20-5-3-2-4-6-20/h2-12,19,21H,13-18H2,1H3/b8-7+
InChIKeyKVJGRERCXFIDDO-BQYQJAHWSA-N
MW440.55 g/mol
LogP4.27
Rot. Bonds5

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

2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 17190243) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one
PubChem CID17190243
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1ccc(N2CCN(c3ncc4c(n3)CC(/C=C/c3ccccc3)CC4=O)CC2)cc1
InChIInChI=1S/C27H28N4O2/c1-33-23-11-9-22(10-12-23)30-13-15-31(16-14-30)27-28-19-24-25(29-27)17-21(18-26(24)32)8-7-20-5-3-2-4-6-20/h2-12,19,21H,13-18H2,1H3/b8-7+
InChIKeyKVJGRERCXFIDDO-BQYQJAHWSA-N
XLogP4.27
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.27
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

(7S)-7-[(E)-2-phenylethenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
CID 40814764
(7R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(2-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 41386820
(7R)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one
CID 40814781
(7S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 41386657
(7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
CID 40900113
(7S)-7-(2-methylphenyl)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 28629651
(7S)-4-methyl-7-[(E)-2-phenylethenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 40961426
(7R)-4-methyl-2-(4-methylpiperazin-1-yl)-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one
CID 7445350
(8R)-3-(4-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 41003049
(7R)-4-methyl-7-[(E)-2-phenylethenyl]-2-pyrrolidin-1-yl-7,8-dihydro-6H-quinazolin-5-one
CID 41063393
(7S)-2-(4-methylanilino)-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one
CID 41285445
2-(methoxymethyl)-3-(4-methoxyphenyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 17198626

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one (CID 17190243) is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one is COc1ccc(N2CCN(c3ncc4c(n3)CC(/C=C/c3ccccc3)CC4=O)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is KVJGRERCXFIDDO-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-33-23-11-9-22(10-12-23)30-13-15-31(16-14-30)27-28-19-24-25(29-27)17-21(18-26(24)32)8-7-20-5-3-2-4-6-20/h2-12,19,21H,13-18H2,1H3/b8-7+.
What are the key properties of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one?
2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 440.55 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 17190243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).