1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol

C32H39BrN4O4 — CID 146888471

IUPAC1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol
SMILESCCCOc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2ccnc(C)c2C)cc(OC)n1
InChIInChI=1S/C32H39BrN4O4/c1-8-15-41-29-19-23(18-28(36-29)39-6)32(38,12-14-37(4)5)30(25-11-13-34-21(3)20(25)2)26-17-22-16-24(33)9-10-27(22)35-31(26)40-7/h9-11,13,16-19,30,38H,8,12,14-15H2,1-7H3
InChIKeySXZZBQDNFPZSTK-UHFFFAOYSA-N
MW623.59 g/mol
LogP6.18
Rot. Bonds12

About 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol

1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol (PubChem CID 146888471) has the molecular formula C32H39BrN4O4 and a molecular weight of 623.59 g/mol. Its IUPAC name is 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol.

Molecular Properties

Compound Name1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol
PubChem CID146888471
Molecular FormulaC32H39BrN4O4
Molecular Weight623.59 g/mol
Exact Mass622.22
IUPAC Name1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol
SMILESCCCOc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2ccnc(C)c2C)cc(OC)n1
InChIInChI=1S/C32H39BrN4O4/c1-8-15-41-29-19-23(18-28(36-29)39-6)32(38,12-14-37(4)5)30(25-11-13-34-21(3)20(25)2)26-17-22-16-24(33)9-10-27(22)35-31(26)40-7/h9-11,13,16-19,30,38H,8,12,14-15H2,1-7H3
InChIKeySXZZBQDNFPZSTK-UHFFFAOYSA-N
XLogP6.18
TPSA89.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.59
LogP ≤ 56.18
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)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol?
The IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol (CID 146888471) is 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol.
What is the SMILES notation for 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol?
The canonical SMILES for 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol is CCCOc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2ccnc(C)c2C)cc(OC)n1.
What is the InChIKey of 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol?
The InChIKey is SXZZBQDNFPZSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39BrN4O4/c1-8-15-41-29-19-23(18-28(36-29)39-6)32(38,12-14-37(4)5)30(25-11-13-34-21(3)20(25)2)26-17-22-16-24(33)9-10-27(22)35-31(26)40-7/h9-11,13,16-19,30,38H,8,12,14-15H2,1-7H3.
What are the key properties of 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol?
1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol has a molecular weight of 623.59 g/mol, XLogP of 6.18, 12 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)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol is sourced from PubChem (CID 146888471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).