1-[4-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperazin-1-yl]ethanone

C32H34Cl2N6O — CID 58808965

IUPAC1-[4-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(CN3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)nc3ccccc23)CC1
InChIInChI=1S/C32H34Cl2N6O/c1-23(41)38-18-20-40(21-19-38)32-28-4-2-3-5-29(28)35-30(36-32)22-37-14-16-39(17-15-37)31(24-6-10-26(33)11-7-24)25-8-12-27(34)13-9-25/h2-13,31H,14-22H2,1H3
InChIKeyGUBJAWPANDDLEZ-UHFFFAOYSA-N
MW589.57 g/mol
LogP5.51
Rot. Bonds6

About 1-[4-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperazin-1-yl]ethanone

1-[4-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperazin-1-yl]ethanone (PubChem CID 58808965) has the molecular formula C32H34Cl2N6O and a molecular weight of 589.57 g/mol. Its IUPAC name is 1-[4-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperazin-1-yl]ethanone
PubChem CID58808965
Molecular FormulaC32H34Cl2N6O
Molecular Weight589.57 g/mol
Exact Mass588.22
IUPAC Name1-[4-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(CN3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)nc3ccccc23)CC1
InChIInChI=1S/C32H34Cl2N6O/c1-23(41)38-18-20-40(21-19-38)32-28-4-2-3-5-29(28)35-30(36-32)22-37-14-16-39(17-15-37)31(24-6-10-26(33)11-7-24)25-8-12-27(34)13-9-25/h2-13,31H,14-22H2,1H3
InChIKeyGUBJAWPANDDLEZ-UHFFFAOYSA-N
XLogP5.51
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.57
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperazin-1-yl]ethanone (CID 58808965) is 1-[4-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(CN3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)nc3ccccc23)CC1.
What is the InChIKey of 1-[4-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is GUBJAWPANDDLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2N6O/c1-23(41)38-18-20-40(21-19-38)32-28-4-2-3-5-29(28)35-30(36-32)22-37-14-16-39(17-15-37)31(24-6-10-26(33)11-7-24)25-8-12-27(34)13-9-25/h2-13,31H,14-22H2,1H3.
What are the key properties of 1-[4-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperazin-1-yl]ethanone?
1-[4-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 589.57 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58808965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).