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

C37H43ClN6O5 — CID 118247618

About 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

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 (PubChem CID 118247618) has the molecular formula C37H43ClN6O5 and a molecular weight of 687.24 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118247618
• Molecular Formula: C37H43ClN6O5
• Molecular Weight: 687.24 g/mol
• Exact Mass: 686.30
• IUPAC Name: 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
• SMILES: CC(C)Oc1ccc(C(=O)CN2CCN(C)CC2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
• InChI: InChI=1S/C37H43ClN6O5/c1-26(2)49-34-13-8-27(33(45)23-41-16-14-40(3)15-17-41)22-32(34)44-35(39-31-7-5-4-6-30(31)37(44)47)24-42-18-20-43(21-19-42)36(46)25-48-29-11-9-28(38)10-12-29/h4-13,22,26H,14-21,23-25H2,1-3H3
• InChIKey: BKXVJIGHOPYEME-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 100.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.24
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)Oc1ccc(C(=O)CN2CCN(C)CC2)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-(4-methylpiperazin-1-yl)acetyl]-2-propan-2-yloxyphenyl]quinazolin-4-one?

The InChIKey is BKXVJIGHOPYEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClN6O5/c1-26(2)49-34-13-8-27(33(45)23-41-16-14-40(3)15-17-41)22-32(34)44-35(39-31-7-5-4-6-30(31)37(44)47)24-42-18-20-43(21-19-42)36(46)25-48-29-11-9-28(38)10-12-29/h4-13,22,26H,14-21,23-25H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 687.24 g/mol, XLogP of 3.98, 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-[5-[2-(4-methylpiperazin-1-yl)acetyl]-2-propan-2-yloxyphenyl]quinazolin-4-one is sourced from PubChem (CID 118247618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).