7-chloro-1-[3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-hydroxypropyl]quinolin-4-one

C31H34ClN3O2 — CID 139684150

IUPAC7-chloro-1-[3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-hydroxypropyl]quinolin-4-one
SMILESO=c1ccn(CC(O)CN2CCN(CCC(c3ccccc3)c3ccccc3)CC2)c2cc(Cl)ccc12
InChIInChI=1S/C31H34ClN3O2/c32-26-11-12-29-30(21-26)35(16-14-31(29)37)23-27(36)22-34-19-17-33(18-20-34)15-13-28(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-12,14,16,21,27-28,36H,13,15,17-20,22-23H2
InChIKeyFQGPBNXZLNLWPE-UHFFFAOYSA-N
MW516.09 g/mol
LogP4.86
Rot. Bonds9

About 7-chloro-1-[3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-hydroxypropyl]quinolin-4-one

7-chloro-1-[3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-hydroxypropyl]quinolin-4-one (PubChem CID 139684150) has the molecular formula C31H34ClN3O2 and a molecular weight of 516.09 g/mol. Its IUPAC name is 7-chloro-1-[3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-hydroxypropyl]quinolin-4-one.

Molecular Properties

Compound Name7-chloro-1-[3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-hydroxypropyl]quinolin-4-one
PubChem CID139684150
Molecular FormulaC31H34ClN3O2
Molecular Weight516.09 g/mol
Exact Mass515.23
IUPAC Name7-chloro-1-[3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-hydroxypropyl]quinolin-4-one
SMILESO=c1ccn(CC(O)CN2CCN(CCC(c3ccccc3)c3ccccc3)CC2)c2cc(Cl)ccc12
InChIInChI=1S/C31H34ClN3O2/c32-26-11-12-29-30(21-26)35(16-14-31(29)37)23-27(36)22-34-19-17-33(18-20-34)15-13-28(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-12,14,16,21,27-28,36H,13,15,17-20,22-23H2
InChIKeyFQGPBNXZLNLWPE-UHFFFAOYSA-N
XLogP4.86
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.09
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-hydroxypropyl]quinolin-4-one?
The IUPAC name of 7-chloro-1-[3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-hydroxypropyl]quinolin-4-one (CID 139684150) is 7-chloro-1-[3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-hydroxypropyl]quinolin-4-one.
What is the SMILES notation for 7-chloro-1-[3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-hydroxypropyl]quinolin-4-one?
The canonical SMILES for 7-chloro-1-[3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-hydroxypropyl]quinolin-4-one is O=c1ccn(CC(O)CN2CCN(CCC(c3ccccc3)c3ccccc3)CC2)c2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-1-[3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-hydroxypropyl]quinolin-4-one?
The InChIKey is FQGPBNXZLNLWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O2/c32-26-11-12-29-30(21-26)35(16-14-31(29)37)23-27(36)22-34-19-17-33(18-20-34)15-13-28(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-12,14,16,21,27-28,36H,13,15,17-20,22-23H2.
What are the key properties of 7-chloro-1-[3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-hydroxypropyl]quinolin-4-one?
7-chloro-1-[3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-hydroxypropyl]quinolin-4-one has a molecular weight of 516.09 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-hydroxypropyl]quinolin-4-one is sourced from PubChem (CID 139684150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).