2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(1,2-dihydroxyethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one

C32H35ClN4O6 — CID 72948251

IUPAC2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(1,2-dihydroxyethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one
SMILESCC(C)Oc1ccccc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccc(C(O)CO)cc2c1=O
InChIInChI=1S/C32H35ClN4O6/c1-21(2)43-29-6-4-3-5-27(29)37-30(34-26-12-7-22(28(39)19-38)17-25(26)32(37)41)18-35-13-15-36(16-14-35)31(40)20-42-24-10-8-23(33)9-11-24/h3-12,17,21,28,38-39H,13-16,18-20H2,1-2H3
InChIKeyFREBZQWDMYFVQK-UHFFFAOYSA-N
MW607.11 g/mol
LogP3.58
Rot. Bonds10

About 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(1,2-dihydroxyethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one

2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(1,2-dihydroxyethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one (PubChem CID 72948251) has the molecular formula C32H35ClN4O6 and a molecular weight of 607.11 g/mol. Its IUPAC name is 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(1,2-dihydroxyethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(1,2-dihydroxyethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one
PubChem CID72948251
Molecular FormulaC32H35ClN4O6
Molecular Weight607.11 g/mol
Exact Mass606.22
IUPAC Name2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(1,2-dihydroxyethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one
SMILESCC(C)Oc1ccccc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccc(C(O)CO)cc2c1=O
InChIInChI=1S/C32H35ClN4O6/c1-21(2)43-29-6-4-3-5-27(29)37-30(34-26-12-7-22(28(39)19-38)17-25(26)32(37)41)18-35-13-15-36(16-14-35)31(40)20-42-24-10-8-23(33)9-11-24/h3-12,17,21,28,38-39H,13-16,18-20H2,1-2H3
InChIKeyFREBZQWDMYFVQK-UHFFFAOYSA-N
XLogP3.58
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.11
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-[5-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]quinazolin-4-one
CID 72950553
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]-3-[5-(2-piperazin-1-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one;hydrochloride
CID 169451021
2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one
CID 118161507
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-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
CID 142484150
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]-3H-quinazolin-4-one
CID 135775925
2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135956158
3-(2-ethoxyphenyl)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]quinazolin-4-one
CID 166663765
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 50822596

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(1,2-dihydroxyethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(1,2-dihydroxyethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one (CID 72948251) is 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(1,2-dihydroxyethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(1,2-dihydroxyethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(1,2-dihydroxyethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one is CC(C)Oc1ccccc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccc(C(O)CO)cc2c1=O.
What is the InChIKey of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(1,2-dihydroxyethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one?
The InChIKey is FREBZQWDMYFVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O6/c1-21(2)43-29-6-4-3-5-27(29)37-30(34-26-12-7-22(28(39)19-38)17-25(26)32(37)41)18-35-13-15-36(16-14-35)31(40)20-42-24-10-8-23(33)9-11-24/h3-12,17,21,28,38-39H,13-16,18-20H2,1-2H3.
What are the key properties of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(1,2-dihydroxyethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one?
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(1,2-dihydroxyethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one has a molecular weight of 607.11 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 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]-6-(1,2-dihydroxyethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one is sourced from PubChem (CID 72948251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).