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

C44H49ClN6O6 — CID 118247631

IUPAC2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]-2-propan-2-yloxyphenyl]quinazolin-4-one
SMILESCOc1ccc(CN2CCN(CC(=O)c3ccc(OC(C)C)c(-n4c(CN5CCN(C(=O)COc6ccc(Cl)cc6)CC5)nc5ccccc5c4=O)c3)CC2)cc1
InChIInChI=1S/C44H49ClN6O6/c1-31(2)57-41-17-10-33(40(52)28-48-20-18-47(19-21-48)27-32-8-13-35(55-3)14-9-32)26-39(41)51-42(46-38-7-5-4-6-37(38)44(51)54)29-49-22-24-50(25-23-49)43(53)30-56-36-15-11-34(45)12-16-36/h4-17,26,31H,18-25,27-30H2,1-3H3
InChIKeyVJIFJRFEVYRTPP-UHFFFAOYSA-N
MW793.37 g/mol
LogP5.56
Rot. Bonds14

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

2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]-2-propan-2-yloxyphenyl]quinazolin-4-one (PubChem CID 118247631) has the molecular formula C44H49ClN6O6 and a molecular weight of 793.37 g/mol. Its IUPAC name is 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]-2-propan-2-yloxyphenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]-2-propan-2-yloxyphenyl]quinazolin-4-one
PubChem CID118247631
Molecular FormulaC44H49ClN6O6
Molecular Weight793.37 g/mol
Exact Mass792.34
IUPAC Name2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]-2-propan-2-yloxyphenyl]quinazolin-4-one
SMILESCOc1ccc(CN2CCN(CC(=O)c3ccc(OC(C)C)c(-n4c(CN5CCN(C(=O)COc6ccc(Cl)cc6)CC5)nc5ccccc5c4=O)c3)CC2)cc1
InChIInChI=1S/C44H49ClN6O6/c1-31(2)57-41-17-10-33(40(52)28-48-20-18-47(19-21-48)27-32-8-13-35(55-3)14-9-32)26-39(41)51-42(46-38-7-5-4-6-37(38)44(51)54)29-49-22-24-50(25-23-49)43(53)30-56-36-15-11-34(45)12-16-36/h4-17,26,31H,18-25,27-30H2,1-3H3
InChIKeyVJIFJRFEVYRTPP-UHFFFAOYSA-N
XLogP5.56
TPSA109.68 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.37
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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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-[4-[(4-methoxyphenyl)methyl]piperazin-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-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]-2-propan-2-yloxyphenyl]quinazolin-4-one (CID 118247631) is 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-[2-[4-[(4-methoxyphenyl)methyl]piperazin-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-[(4-methoxyphenyl)methyl]piperazin-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-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]-2-propan-2-yloxyphenyl]quinazolin-4-one is COc1ccc(CN2CCN(CC(=O)c3ccc(OC(C)C)c(-n4c(CN5CCN(C(=O)COc6ccc(Cl)cc6)CC5)nc5ccccc5c4=O)c3)CC2)cc1.
What is the InChIKey of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]-2-propan-2-yloxyphenyl]quinazolin-4-one?
The InChIKey is VJIFJRFEVYRTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49ClN6O6/c1-31(2)57-41-17-10-33(40(52)28-48-20-18-47(19-21-48)27-32-8-13-35(55-3)14-9-32)26-39(41)51-42(46-38-7-5-4-6-37(38)44(51)54)29-49-22-24-50(25-23-49)43(53)30-56-36-15-11-34(45)12-16-36/h4-17,26,31H,18-25,27-30H2,1-3H3.
What are the key properties of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]-2-propan-2-yloxyphenyl]quinazolin-4-one?
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]-2-propan-2-yloxyphenyl]quinazolin-4-one has a molecular weight of 793.37 g/mol, XLogP of 5.56, 14 rotatable bonds, 0 hydrogen bond donors, and 11 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-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]-2-propan-2-yloxyphenyl]quinazolin-4-one is sourced from PubChem (CID 118247631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).