(4-chlorophenyl)-(7-chloroquinolin-4-yl)-[4-(piperazin-1-ylmethyl)phenyl]methanol

C27H25Cl2N3O — CID 162658505

IUPAC(4-chlorophenyl)-(7-chloroquinolin-4-yl)-[4-(piperazin-1-ylmethyl)phenyl]methanol
SMILESOC(c1ccc(Cl)cc1)(c1ccc(CN2CCNCC2)cc1)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C27H25Cl2N3O/c28-22-7-5-21(6-8-22)27(33,25-11-12-31-26-17-23(29)9-10-24(25)26)20-3-1-19(2-4-20)18-32-15-13-30-14-16-32/h1-12,17,30,33H,13-16,18H2
InChIKeyCBOKTGLUQCUIKA-UHFFFAOYSA-N
MW478.42 g/mol
LogP5.23
Rot. Bonds5

About (4-chlorophenyl)-(7-chloroquinolin-4-yl)-[4-(piperazin-1-ylmethyl)phenyl]methanol

(4-chlorophenyl)-(7-chloroquinolin-4-yl)-[4-(piperazin-1-ylmethyl)phenyl]methanol (PubChem CID 162658505) has the molecular formula C27H25Cl2N3O and a molecular weight of 478.42 g/mol. Its IUPAC name is (4-chlorophenyl)-(7-chloroquinolin-4-yl)-[4-(piperazin-1-ylmethyl)phenyl]methanol.

Molecular Properties

Compound Name(4-chlorophenyl)-(7-chloroquinolin-4-yl)-[4-(piperazin-1-ylmethyl)phenyl]methanol
PubChem CID162658505
Molecular FormulaC27H25Cl2N3O
Molecular Weight478.42 g/mol
Exact Mass477.14
IUPAC Name(4-chlorophenyl)-(7-chloroquinolin-4-yl)-[4-(piperazin-1-ylmethyl)phenyl]methanol
SMILESOC(c1ccc(Cl)cc1)(c1ccc(CN2CCNCC2)cc1)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C27H25Cl2N3O/c28-22-7-5-21(6-8-22)27(33,25-11-12-31-26-17-23(29)9-10-24(25)26)20-3-1-19(2-4-20)18-32-15-13-30-14-16-32/h1-12,17,30,33H,13-16,18H2
InChIKeyCBOKTGLUQCUIKA-UHFFFAOYSA-N
XLogP5.23
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(7-chloroquinolin-4-yl)-[4-(piperazin-1-ylmethyl)phenyl]methanol?
The IUPAC name of (4-chlorophenyl)-(7-chloroquinolin-4-yl)-[4-(piperazin-1-ylmethyl)phenyl]methanol (CID 162658505) is (4-chlorophenyl)-(7-chloroquinolin-4-yl)-[4-(piperazin-1-ylmethyl)phenyl]methanol.
What is the SMILES notation for (4-chlorophenyl)-(7-chloroquinolin-4-yl)-[4-(piperazin-1-ylmethyl)phenyl]methanol?
The canonical SMILES for (4-chlorophenyl)-(7-chloroquinolin-4-yl)-[4-(piperazin-1-ylmethyl)phenyl]methanol is OC(c1ccc(Cl)cc1)(c1ccc(CN2CCNCC2)cc1)c1ccnc2cc(Cl)ccc12.
What is the InChIKey of (4-chlorophenyl)-(7-chloroquinolin-4-yl)-[4-(piperazin-1-ylmethyl)phenyl]methanol?
The InChIKey is CBOKTGLUQCUIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O/c28-22-7-5-21(6-8-22)27(33,25-11-12-31-26-17-23(29)9-10-24(25)26)20-3-1-19(2-4-20)18-32-15-13-30-14-16-32/h1-12,17,30,33H,13-16,18H2.
What are the key properties of (4-chlorophenyl)-(7-chloroquinolin-4-yl)-[4-(piperazin-1-ylmethyl)phenyl]methanol?
(4-chlorophenyl)-(7-chloroquinolin-4-yl)-[4-(piperazin-1-ylmethyl)phenyl]methanol has a molecular weight of 478.42 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(7-chloroquinolin-4-yl)-[4-(piperazin-1-ylmethyl)phenyl]methanol is sourced from PubChem (CID 162658505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).