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

C36H43ClN6O4 — CID 142484150

IUPAC2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
SMILESCC(C)Oc1ccc(CN2CCNCC2)cc1-n1c(C(C)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C36H43ClN6O4/c1-25(2)47-33-13-8-27(23-40-16-14-38-15-17-40)22-32(33)43-35(39-31-7-5-4-6-30(31)36(43)45)26(3)41-18-20-42(21-19-41)34(44)24-46-29-11-9-28(37)10-12-29/h4-13,22,25-26,38H,14-21,23-24H2,1-3H3
InChIKeyYIBJWWGNVACEKV-UHFFFAOYSA-N
MW659.23 g/mol
LogP4.52
Rot. Bonds10

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

2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one (PubChem CID 142484150) has the molecular formula C36H43ClN6O4 and a molecular weight of 659.23 g/mol. Its IUPAC name is 2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
PubChem CID142484150
Molecular FormulaC36H43ClN6O4
Molecular Weight659.23 g/mol
Exact Mass658.30
IUPAC Name2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
SMILESCC(C)Oc1ccc(CN2CCNCC2)cc1-n1c(C(C)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C36H43ClN6O4/c1-25(2)47-33-13-8-27(23-40-16-14-38-15-17-40)22-32(33)43-35(39-31-7-5-4-6-30(31)36(43)45)26(3)41-18-20-42(21-19-41)34(44)24-46-29-11-9-28(37)10-12-29/h4-13,22,25-26,38H,14-21,23-24H2,1-3H3
InChIKeyYIBJWWGNVACEKV-UHFFFAOYSA-N
XLogP4.52
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.23
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one with MolForge

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Related Compounds

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
7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
CID 58228556
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
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one
CID 72950890
3-(2-ethoxyphenyl)-2-[1-[4-[2-[4-[(1-methylsulfanylethylamino)methyl]phenoxy]acetyl]piperazin-1-yl]ethyl]quinazolin-4-one
CID 139292362
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
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
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]-3H-quinazolin-4-one
CID 135775925
2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;2-(4-chlorophenoxy)-1-[4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazin-1-yl]ethanone;2-(4-chlorophenoxy)-1-[4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazin-1-yl]ethanone
CID 160740494
2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 11649790
2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-5-ethyl-6-methylsulfanylpyrimidin-4-one
CID 143498463

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one?
The IUPAC name of 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) is 2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one.
What is the SMILES notation for 2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one?
The canonical SMILES for 2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one is CC(C)Oc1ccc(CN2CCNCC2)cc1-n1c(C(C)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O.
What is the InChIKey of 2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one?
The InChIKey is YIBJWWGNVACEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43ClN6O4/c1-25(2)47-33-13-8-27(23-40-16-14-38-15-17-40)22-32(33)43-35(39-31-7-5-4-6-30(31)36(43)45)26(3)41-18-20-42(21-19-41)34(44)24-46-29-11-9-28(37)10-12-29/h4-13,22,25-26,38H,14-21,23-24H2,1-3H3.
What are the key properties of 2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one?
2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one has a molecular weight of 659.23 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one is sourced from PubChem (CID 142484150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).