2-(4-benzylpiperazin-1-yl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one

C28H32N4O3 — CID 666227

IUPAC2-(4-benzylpiperazin-1-yl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1ccc(C2CC(=O)c3c(C)nc(N4CCN(Cc5ccccc5)CC4)nc3C2)cc1OC
InChIInChI=1S/C28H32N4O3/c1-19-27-23(15-22(16-24(27)33)21-9-10-25(34-2)26(17-21)35-3)30-28(29-19)32-13-11-31(12-14-32)18-20-7-5-4-6-8-20/h4-10,17,22H,11-16,18H2,1-3H3
InChIKeyUARHQZKJXRGULB-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.04
Rot. Bonds6

About 2-(4-benzylpiperazin-1-yl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one

2-(4-benzylpiperazin-1-yl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 666227) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID666227
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name2-(4-benzylpiperazin-1-yl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1ccc(C2CC(=O)c3c(C)nc(N4CCN(Cc5ccccc5)CC4)nc3C2)cc1OC
InChIInChI=1S/C28H32N4O3/c1-19-27-23(15-22(16-24(27)33)21-9-10-25(34-2)26(17-21)35-3)30-28(29-19)32-13-11-31(12-14-32)18-20-7-5-4-6-8-20/h4-10,17,22H,11-16,18H2,1-3H3
InChIKeyUARHQZKJXRGULB-UHFFFAOYSA-N
XLogP4.04
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one (CID 666227) is 2-(4-benzylpiperazin-1-yl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one is COc1ccc(C2CC(=O)c3c(C)nc(N4CCN(Cc5ccccc5)CC4)nc3C2)cc1OC.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is UARHQZKJXRGULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-19-27-23(15-22(16-24(27)33)21-9-10-25(34-2)26(17-21)35-3)30-28(29-19)32-13-11-31(12-14-32)18-20-7-5-4-6-8-20/h4-10,17,22H,11-16,18H2,1-3H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
2-(4-benzylpiperazin-1-yl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 472.59 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 666227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).