3-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one

C27H32N4O5 — CID 55587076

IUPAC3-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one
SMILESCCc1ccc(C(=O)N2CCN(C(=O)CCCn3cnc4cc(OC)c(OC)cc4c3=O)CC2)cc1
InChIInChI=1S/C27H32N4O5/c1-4-19-7-9-20(10-8-19)26(33)30-14-12-29(13-15-30)25(32)6-5-11-31-18-28-22-17-24(36-3)23(35-2)16-21(22)27(31)34/h7-10,16-18H,4-6,11-15H2,1-3H3
InChIKeyAAOJINMLUVQCJO-UHFFFAOYSA-N
MW492.58 g/mol
LogP2.74
Rot. Bonds8

About 3-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one

3-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one (PubChem CID 55587076) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one.

Molecular Properties

Compound Name3-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one
PubChem CID55587076
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name3-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one
SMILESCCc1ccc(C(=O)N2CCN(C(=O)CCCn3cnc4cc(OC)c(OC)cc4c3=O)CC2)cc1
InChIInChI=1S/C27H32N4O5/c1-4-19-7-9-20(10-8-19)26(33)30-14-12-29(13-15-30)25(32)6-5-11-31-18-28-22-17-24(36-3)23(35-2)16-21(22)27(31)34/h7-10,16-18H,4-6,11-15H2,1-3H3
InChIKeyAAOJINMLUVQCJO-UHFFFAOYSA-N
XLogP2.74
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6,7-dimethoxy-3-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-oxobutyl]quinazolin-4-one
CID 55573970
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]butanamide
CID 46477188
2-[4-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55455609
3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one
CID 39035249
6,7-dimethoxy-3-[4-[3-(methylamino)piperidin-1-yl]-4-oxobutyl]quinazolin-4-one
CID 119491763
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 55455013
6,7-dimethoxy-3-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]quinazolin-4-one
CID 45495446
3-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one
CID 55454448
[2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55471770
3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one
CID 22326633
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide
CID 46685244
N-[2-(4-tert-butylphenyl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 46442118

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one?
The IUPAC name of 3-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one (CID 55587076) is 3-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one.
What is the SMILES notation for 3-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one?
The canonical SMILES for 3-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one is CCc1ccc(C(=O)N2CCN(C(=O)CCCn3cnc4cc(OC)c(OC)cc4c3=O)CC2)cc1.
What is the InChIKey of 3-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one?
The InChIKey is AAOJINMLUVQCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-4-19-7-9-20(10-8-19)26(33)30-14-12-29(13-15-30)25(32)6-5-11-31-18-28-22-17-24(36-3)23(35-2)16-21(22)27(31)34/h7-10,16-18H,4-6,11-15H2,1-3H3.
What are the key properties of 3-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one?
3-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one has a molecular weight of 492.58 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one is sourced from PubChem (CID 55587076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).