2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one

C35H41ClN6O4 — CID 72710858

IUPAC2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
SMILESCC(C)Oc1ccc(CN2CCNCC2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C35H41ClN6O4/c1-25(2)46-32-12-7-26(22-39-15-13-37-14-16-39)21-31(32)42-33(38-30-6-4-3-5-29(30)35(42)44)23-40-17-19-41(20-18-40)34(43)24-45-28-10-8-27(36)9-11-28/h3-12,21,25,37H,13-20,22-24H2,1-2H3
InChIKeyXGKULGPEBBYKCA-UHFFFAOYSA-N
MW645.20 g/mol
LogP3.95
Rot. Bonds10

About 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one

2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one (PubChem CID 72710858) has the molecular formula C35H41ClN6O4 and a molecular weight of 645.20 g/mol. Its IUPAC name is 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
PubChem CID72710858
Molecular FormulaC35H41ClN6O4
Molecular Weight645.20 g/mol
Exact Mass644.29
IUPAC Name2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
SMILESCC(C)Oc1ccc(CN2CCNCC2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C35H41ClN6O4/c1-25(2)46-32-12-7-26(22-39-15-13-37-14-16-39)21-31(32)42-33(38-30-6-4-3-5-29(30)35(42)44)23-40-17-19-41(20-18-40)34(43)24-45-28-10-8-27(36)9-11-28/h3-12,21,25,37H,13-20,22-24H2,1-2H3
InChIKeyXGKULGPEBBYKCA-UHFFFAOYSA-N
XLogP3.95
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.20
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(piperazin-1-ylmethyl)-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

Erastin
CID 11214940
3-(2-Ethoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 11559627
3-(2-((4-(2-(4-chlorophenoxy)ethanoyl)piperazin-1-yl)methyl)-4-oxoquinazolin-3(4H)-yl)-4-isopropoxybenzaldehyde
CID 72950385
3-(5-Acetyl-2-propan-2-yloxyphenyl)-2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]quinazolin-4-one
CID 118247611
2-((4-(2-(4-chlorophenoxy)acetyl)piperazin-1-yl)methyl)-3-(2-isopropoxy-5-(2-(piperazin-1-yl)acetyl)phenyl)quinazolin-4(3H)-one
CID 118247614
2-[[4-[2-(4-Chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-[2-(4-methylpiperazin-1-yl)acetyl]-2-propan-2-yloxyphenyl]quinazolin-4-one
CID 118247618
2-[[4-[2-(4-Chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-morpholin-4-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
CID 118247619
3-(5-(2-(4-allylpiperazin-1-yl)ethanoyl)-2-isopropoxyphenyl)-2-((4-(2-(4-chlorophenoxy)ethanoyl)piperazin-1-yl)methyl)quinazolin-4(3H)-one
CID 118247620
2-[[4-[2-(4-Chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]-2-propan-2-yloxyphenyl]quinazolin-4-one
CID 118247631
2-[[4-[2-(4-Chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-fluoroacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
CID 118247632
2-[[4-[2-(4-Chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)phenyl]quinazolin-4-one
CID 118247633
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide
CID 24882509

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one?
The IUPAC name of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one (CID 72710858) is 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one.
What is the SMILES notation for 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one?
The canonical SMILES for 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one is CC(C)Oc1ccc(CN2CCNCC2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O.
What is the InChIKey of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one?
The InChIKey is XGKULGPEBBYKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClN6O4/c1-25(2)46-32-12-7-26(22-39-15-13-37-14-16-39)21-31(32)42-33(38-30-6-4-3-5-29(30)35(42)44)23-40-17-19-41(20-18-40)34(43)24-45-28-10-8-27(36)9-11-28/h3-12,21,25,37H,13-20,22-24H2,1-2H3.
What are the key properties of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one?
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one has a molecular weight of 645.20 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one is sourced from PubChem (CID 72710858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).