2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one

C29H29ClN4O3 — CID 118161507

IUPAC2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one
SMILESCC(C)Oc1ccccc1-n1c(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C29H29ClN4O3/c1-20(2)37-26-10-6-5-9-25(26)34-27(31-24-8-4-3-7-23(24)29(34)36)19-32-15-17-33(18-16-32)28(35)21-11-13-22(30)14-12-21/h3-14,20H,15-19H2,1-2H3
InChIKeyYHYYCKNLGOTQGI-UHFFFAOYSA-N
MW517.03 g/mol
LogP4.78
Rot. Bonds6

About 2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one

2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one (PubChem CID 118161507) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is 2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one
PubChem CID118161507
Molecular FormulaC29H29ClN4O3
Molecular Weight517.03 g/mol
Exact Mass516.19
IUPAC Name2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one
SMILESCC(C)Oc1ccccc1-n1c(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C29H29ClN4O3/c1-20(2)37-26-10-6-5-9-25(26)34-27(31-24-8-4-3-7-23(24)29(34)36)19-32-15-17-33(18-16-32)28(35)21-11-13-22(30)14-12-21/h3-14,20H,15-19H2,1-2H3
InChIKeyYHYYCKNLGOTQGI-UHFFFAOYSA-N
XLogP4.78
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one
CID 72950890
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[4-(2-morpholin-4-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
CID 177383172
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(1,2-dihydroxyethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one
CID 72948251
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-piperazin-1-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one;hydrochloride
CID 169451021
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]quinazolin-4-one
CID 72950553
3-[5-[2-[[(Z)-but-1-enyl]-ethenylamino]acetyl]-2-propan-2-yloxyphenyl]-2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]quinazolin-4-one
CID 176673084
3-(2-ethoxyphenyl)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]quinazolin-4-one
CID 166663765
2-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-3-ethylquinazolin-4-one
CID 42717155
2-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]propyl]-3-methylquinazolin-4-one
CID 42657432
3-(2-butoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 178045110
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid
CID 71780628
2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
CID 142484150

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one (CID 118161507) is 2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one is CC(C)Oc1ccccc1-n1c(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc2ccccc2c1=O.
What is the InChIKey of 2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one?
The InChIKey is YHYYCKNLGOTQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c1-20(2)37-26-10-6-5-9-25(26)34-27(31-24-8-4-3-7-23(24)29(34)36)19-32-15-17-33(18-16-32)28(35)21-11-13-22(30)14-12-21/h3-14,20H,15-19H2,1-2H3.
What are the key properties of 2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one?
2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one has a molecular weight of 517.03 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one is sourced from PubChem (CID 118161507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).