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

C36H41ClN6O5 — CID 118247614

IUPAC2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-piperazin-1-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
SMILESCC(C)Oc1ccc(C(=O)CN2CCNCC2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C36H41ClN6O5/c1-25(2)48-33-12-7-26(32(44)22-40-15-13-38-14-16-40)21-31(33)43-34(39-30-6-4-3-5-29(30)36(43)46)23-41-17-19-42(20-18-41)35(45)24-47-28-10-8-27(37)9-11-28/h3-12,21,25,38H,13-20,22-24H2,1-2H3
InChIKeySUHOCBLEGVWMJZ-UHFFFAOYSA-N
MW673.21 g/mol
LogP3.64
Rot. Bonds11

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

2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-piperazin-1-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one (PubChem CID 118247614) has the molecular formula C36H41ClN6O5 and a molecular weight of 673.21 g/mol. Its IUPAC name is 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-piperazin-1-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-piperazin-1-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
PubChem CID118247614
Molecular FormulaC36H41ClN6O5
Molecular Weight673.21 g/mol
Exact Mass672.28
IUPAC Name2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-piperazin-1-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
SMILESCC(C)Oc1ccc(C(=O)CN2CCNCC2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C36H41ClN6O5/c1-25(2)48-33-12-7-26(32(44)22-40-15-13-38-14-16-40)21-31(33)43-34(39-30-6-4-3-5-29(30)36(43)46)23-41-17-19-42(20-18-41)35(45)24-47-28-10-8-27(37)9-11-28/h3-12,21,25,38H,13-20,22-24H2,1-2H3
InChIKeySUHOCBLEGVWMJZ-UHFFFAOYSA-N
XLogP3.64
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.21
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-piperazin-1-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one?
The IUPAC name of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-piperazin-1-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one (CID 118247614) is 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-piperazin-1-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-[5-(2-piperazin-1-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one?
The canonical SMILES for 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-piperazin-1-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one is CC(C)Oc1ccc(C(=O)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-(2-piperazin-1-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one?
The InChIKey is SUHOCBLEGVWMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN6O5/c1-25(2)48-33-12-7-26(32(44)22-40-15-13-38-14-16-40)21-31(33)43-34(39-30-6-4-3-5-29(30)36(43)46)23-41-17-19-42(20-18-41)35(45)24-47-28-10-8-27(37)9-11-28/h3-12,21,25,38H,13-20,22-24H2,1-2H3.
What are the key properties of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-piperazin-1-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one?
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-piperazin-1-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one has a molecular weight of 673.21 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 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-[5-(2-piperazin-1-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one is sourced from PubChem (CID 118247614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).