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

C36H40ClN5O6 — CID 177383172

IUPAC2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[4-(2-morpholin-4-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
SMILESCC(C)Oc1cc(C(=O)CN2CCOCC2)ccc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C36H40ClN5O6/c1-25(2)48-33-21-26(32(43)22-40-17-19-46-20-18-40)7-12-31(33)42-34(38-30-6-4-3-5-29(30)36(42)45)23-39-13-15-41(16-14-39)35(44)24-47-28-10-8-27(37)9-11-28/h3-12,21,25H,13-20,22-24H2,1-2H3
InChIKeyURXMHFIHJLUSPD-UHFFFAOYSA-N
MW674.20 g/mol
LogP4.06
Rot. Bonds11

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

2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[4-(2-morpholin-4-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one (PubChem CID 177383172) has the molecular formula C36H40ClN5O6 and a molecular weight of 674.20 g/mol. Its IUPAC name is 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[4-(2-morpholin-4-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[4-(2-morpholin-4-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
PubChem CID177383172
Molecular FormulaC36H40ClN5O6
Molecular Weight674.20 g/mol
Exact Mass673.27
IUPAC Name2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[4-(2-morpholin-4-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
SMILESCC(C)Oc1cc(C(=O)CN2CCOCC2)ccc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C36H40ClN5O6/c1-25(2)48-33-21-26(32(43)22-40-17-19-46-20-18-40)7-12-31(33)42-34(38-30-6-4-3-5-29(30)36(42)45)23-39-13-15-41(16-14-39)35(44)24-47-28-10-8-27(37)9-11-28/h3-12,21,25H,13-20,22-24H2,1-2H3
InChIKeyURXMHFIHJLUSPD-UHFFFAOYSA-N
XLogP4.06
TPSA106.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.20
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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
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]-6-(1,2-dihydroxyethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one
CID 72948251
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-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one
CID 118161507
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
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135775925
2-[4-oxo-3-[2-propan-2-yloxy-5-[2-(triazol-2-yl)acetyl]phenyl]-2-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]quinazolin-5-yl]ethynyl thiohypoiodite
CID 176673055
1-(4-methoxyphenyl)-2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone
CID 110359047
2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135956158
7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
CID 58228556

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[4-(2-morpholin-4-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one?
The IUPAC name of 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) is 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[4-(2-morpholin-4-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one.
What is the SMILES notation for 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[4-(2-morpholin-4-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one?
The canonical SMILES for 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[4-(2-morpholin-4-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one is CC(C)Oc1cc(C(=O)CN2CCOCC2)ccc1-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-[4-(2-morpholin-4-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one?
The InChIKey is URXMHFIHJLUSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN5O6/c1-25(2)48-33-21-26(32(43)22-40-17-19-46-20-18-40)7-12-31(33)42-34(38-30-6-4-3-5-29(30)36(42)45)23-39-13-15-41(16-14-39)35(44)24-47-28-10-8-27(37)9-11-28/h3-12,21,25H,13-20,22-24H2,1-2H3.
What are the key properties of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[4-(2-morpholin-4-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one?
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[4-(2-morpholin-4-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one has a molecular weight of 674.20 g/mol, XLogP of 4.06, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[4-(2-morpholin-4-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one is sourced from PubChem (CID 177383172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).