3-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-1-(dimethylamino)-5-(4-methoxyphenyl)pentan-3-ol

C62H68Br2Cl2N4O6 — CID 157388655

IUPAC3-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-1-(dimethylamino)-5-(4-methoxyphenyl)pentan-3-ol
SMILESCOc1ccc(CCC(O)(CCN(C)C)C(c2ccc(Cl)cc2)c2cc3cc(Br)ccc3nc2OC)cc1.COc1ccc(CCC(O)(CCN(C)C)C(c2ccc(Cl)cc2)c2cc3cc(Br)ccc3nc2OC)cc1
InChIInChI=1S/2C31H34BrClN2O3/c2*1-35(2)18-17-31(36,16-15-21-5-12-26(37-3)13-6-21)29(22-7-10-25(33)11-8-22)27-20-23-19-24(32)9-14-28(23)34-30(27)38-4/h2*5-14,19-20,29,36H,15-18H2,1-4H3
InChIKeyBLSVCBIDDQBQLB-UHFFFAOYSA-N
MW1195.96 g/mol
LogP14.23
Rot. Bonds22

About 3-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-1-(dimethylamino)-5-(4-methoxyphenyl)pentan-3-ol

3-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-1-(dimethylamino)-5-(4-methoxyphenyl)pentan-3-ol (PubChem CID 157388655) has the molecular formula C62H68Br2Cl2N4O6 and a molecular weight of 1195.96 g/mol. Its IUPAC name is 3-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-1-(dimethylamino)-5-(4-methoxyphenyl)pentan-3-ol.

Molecular Properties

Compound Name3-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-1-(dimethylamino)-5-(4-methoxyphenyl)pentan-3-ol
PubChem CID157388655
Molecular FormulaC62H68Br2Cl2N4O6
Molecular Weight1195.96 g/mol
Exact Mass1192.29
IUPAC Name3-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-1-(dimethylamino)-5-(4-methoxyphenyl)pentan-3-ol
SMILESCOc1ccc(CCC(O)(CCN(C)C)C(c2ccc(Cl)cc2)c2cc3cc(Br)ccc3nc2OC)cc1.COc1ccc(CCC(O)(CCN(C)C)C(c2ccc(Cl)cc2)c2cc3cc(Br)ccc3nc2OC)cc1
InChIInChI=1S/2C31H34BrClN2O3/c2*1-35(2)18-17-31(36,16-15-21-5-12-26(37-3)13-6-21)29(22-7-10-25(33)11-8-22)27-20-23-19-24(32)9-14-28(23)34-30(27)38-4/h2*5-14,19-20,29,36H,15-18H2,1-4H3
InChIKeyBLSVCBIDDQBQLB-UHFFFAOYSA-N
XLogP14.23
TPSA109.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001195.96
LogP ≤ 514.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-1-(dimethylamino)-5-(4-methoxyphenyl)pentan-3-ol with MolForge

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Related Compounds

Bedaquiline
CID 5388906
Tbaj-587
CID 138319677
1-(6-Bromo-2-methoxy-3-quinolyl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-butan-2-ol
CID 10437679
(1S,2S)-1-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol
CID 656892
(1R,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol
CID 44581935
(1R,2S)-1-(6-bromo-2-methoxy-3-quinolyl)-4-(dimethylamino)-1,2-diphenyl-butan-2-ol
CID 6319952
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)butan-2-ol
CID 155520046
(1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol
CID 155545771
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol
CID 155545899
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(3-fluoro-4-methoxyphenyl)butan-2-ol
CID 155558183
2-(3-Bromophenyl)-4-(dimethylamino)-1,1-bis(2-prop-2-enoxyquinolin-3-yl)butan-2-ol
CID 127026354
2-(4-Bromophenyl)-4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)butan-2-ol
CID 127026669

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-1-(dimethylamino)-5-(4-methoxyphenyl)pentan-3-ol?
The IUPAC name of 3-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-1-(dimethylamino)-5-(4-methoxyphenyl)pentan-3-ol (CID 157388655) is 3-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-1-(dimethylamino)-5-(4-methoxyphenyl)pentan-3-ol.
What is the SMILES notation for 3-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-1-(dimethylamino)-5-(4-methoxyphenyl)pentan-3-ol?
The canonical SMILES for 3-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-1-(dimethylamino)-5-(4-methoxyphenyl)pentan-3-ol is COc1ccc(CCC(O)(CCN(C)C)C(c2ccc(Cl)cc2)c2cc3cc(Br)ccc3nc2OC)cc1.COc1ccc(CCC(O)(CCN(C)C)C(c2ccc(Cl)cc2)c2cc3cc(Br)ccc3nc2OC)cc1.
What is the InChIKey of 3-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-1-(dimethylamino)-5-(4-methoxyphenyl)pentan-3-ol?
The InChIKey is BLSVCBIDDQBQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H34BrClN2O3/c2*1-35(2)18-17-31(36,16-15-21-5-12-26(37-3)13-6-21)29(22-7-10-25(33)11-8-22)27-20-23-19-24(32)9-14-28(23)34-30(27)38-4/h2*5-14,19-20,29,36H,15-18H2,1-4H3.
What are the key properties of 3-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-1-(dimethylamino)-5-(4-methoxyphenyl)pentan-3-ol?
3-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-1-(dimethylamino)-5-(4-methoxyphenyl)pentan-3-ol has a molecular weight of 1195.96 g/mol, XLogP of 14.23, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-1-(dimethylamino)-5-(4-methoxyphenyl)pentan-3-ol is sourced from PubChem (CID 157388655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).