1-(6-bromo-2-methoxyquinolin-3-yl)-1-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)hexan-2-ol

C34H39BrClN3O3 — CID 59178261

IUPAC1-(6-bromo-2-methoxyquinolin-3-yl)-1-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)hexan-2-ol
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccc(Cl)cc1)C(O)(CCCCN1CCN(C)CC1)COc1ccccc1
InChIInChI=1S/C34H39BrClN3O3/c1-38-18-20-39(21-19-38)17-7-6-16-34(40,24-42-29-8-4-3-5-9-29)32(25-10-13-28(36)14-11-25)30-23-26-22-27(35)12-15-31(26)37-33(30)41-2/h3-5,8-15,22-23,32,40H,6-7,16-21,24H2,1-2H3
InChIKeyGJVQWOBSYFQVQP-UHFFFAOYSA-N
MW653.06 g/mol
LogP7.02
Rot. Bonds12

About 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)hexan-2-ol

1-(6-bromo-2-methoxyquinolin-3-yl)-1-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)hexan-2-ol (PubChem CID 59178261) has the molecular formula C34H39BrClN3O3 and a molecular weight of 653.06 g/mol. Its IUPAC name is 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)hexan-2-ol.

Molecular Properties

Compound Name1-(6-bromo-2-methoxyquinolin-3-yl)-1-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)hexan-2-ol
PubChem CID59178261
Molecular FormulaC34H39BrClN3O3
Molecular Weight653.06 g/mol
Exact Mass651.19
IUPAC Name1-(6-bromo-2-methoxyquinolin-3-yl)-1-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)hexan-2-ol
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccc(Cl)cc1)C(O)(CCCCN1CCN(C)CC1)COc1ccccc1
InChIInChI=1S/C34H39BrClN3O3/c1-38-18-20-39(21-19-38)17-7-6-16-34(40,24-42-29-8-4-3-5-9-29)32(25-10-13-28(36)14-11-25)30-23-26-22-27(35)12-15-31(26)37-33(30)41-2/h3-5,8-15,22-23,32,40H,6-7,16-21,24H2,1-2H3
InChIKeyGJVQWOBSYFQVQP-UHFFFAOYSA-N
XLogP7.02
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.06
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)hexan-2-ol?
The IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)hexan-2-ol (CID 59178261) is 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)hexan-2-ol.
What is the SMILES notation for 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)hexan-2-ol?
The canonical SMILES for 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)hexan-2-ol is COc1nc2ccc(Br)cc2cc1C(c1ccc(Cl)cc1)C(O)(CCCCN1CCN(C)CC1)COc1ccccc1.
What is the InChIKey of 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)hexan-2-ol?
The InChIKey is GJVQWOBSYFQVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39BrClN3O3/c1-38-18-20-39(21-19-38)17-7-6-16-34(40,24-42-29-8-4-3-5-9-29)32(25-10-13-28(36)14-11-25)30-23-26-22-27(35)12-15-31(26)37-33(30)41-2/h3-5,8-15,22-23,32,40H,6-7,16-21,24H2,1-2H3.
What are the key properties of 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)hexan-2-ol?
1-(6-bromo-2-methoxyquinolin-3-yl)-1-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)hexan-2-ol has a molecular weight of 653.06 g/mol, XLogP of 7.02, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)hexan-2-ol is sourced from PubChem (CID 59178261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).