1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)butan-2-ol

C29H34BrN3O4S — CID 130406888

IUPAC1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)butan-2-ol
SMILESCOc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2cc(C)sc2C)cc(OC)n1
InChIInChI=1S/C29H34BrN3O4S/c1-17-12-22(18(2)38-17)27(23-14-19-13-21(30)8-9-24(19)31-28(23)37-7)29(34,10-11-33(3)4)20-15-25(35-5)32-26(16-20)36-6/h8-9,12-16,27,34H,10-11H2,1-7H3
InChIKeyRMJPFZPVFDLLRH-UHFFFAOYSA-N
MW600.58 g/mol
LogP6.07
Rot. Bonds10

About 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)butan-2-ol

1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)butan-2-ol (PubChem CID 130406888) has the molecular formula C29H34BrN3O4S and a molecular weight of 600.58 g/mol. Its IUPAC name is 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)butan-2-ol.

Molecular Properties

Compound Name1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)butan-2-ol
PubChem CID130406888
Molecular FormulaC29H34BrN3O4S
Molecular Weight600.58 g/mol
Exact Mass599.15
IUPAC Name1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)butan-2-ol
SMILESCOc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2cc(C)sc2C)cc(OC)n1
InChIInChI=1S/C29H34BrN3O4S/c1-17-12-22(18(2)38-17)27(23-14-19-13-21(30)8-9-24(19)31-28(23)37-7)29(34,10-11-33(3)4)20-15-25(35-5)32-26(16-20)36-6/h8-9,12-16,27,34H,10-11H2,1-7H3
InChIKeyRMJPFZPVFDLLRH-UHFFFAOYSA-N
XLogP6.07
TPSA76.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.58
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)butan-2-ol?
The IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)butan-2-ol (CID 130406888) is 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)butan-2-ol.
What is the SMILES notation for 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)butan-2-ol?
The canonical SMILES for 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)butan-2-ol is COc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2cc(C)sc2C)cc(OC)n1.
What is the InChIKey of 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)butan-2-ol?
The InChIKey is RMJPFZPVFDLLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN3O4S/c1-17-12-22(18(2)38-17)27(23-14-19-13-21(30)8-9-24(19)31-28(23)37-7)29(34,10-11-33(3)4)20-15-25(35-5)32-26(16-20)36-6/h8-9,12-16,27,34H,10-11H2,1-7H3.
What are the key properties of 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)butan-2-ol?
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)butan-2-ol has a molecular weight of 600.58 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)butan-2-ol is sourced from PubChem (CID 130406888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).