(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

C33H38BrN3O4 — CID 155520046

IUPAC(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
SMILESCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc3c2CCCC3)cc(OC)n1
InChIInChI=1S/C33H38BrN3O4/c1-37(2)16-15-33(38,23-19-29(39-3)36-30(20-23)40-4)31(26-12-8-10-21-9-6-7-11-25(21)26)27-18-22-17-24(34)13-14-28(22)35-32(27)41-5/h8,10,12-14,17-20,31,38H,6-7,9,11,15-16H2,1-5H3/t31-,33-/m1/s1
InChIKeyYEGWEZNQGSXHHQ-ZQWAWDFXSA-N
MW620.59 g/mol
LogP6.27
Rot. Bonds10

About (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

(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 (PubChem CID 155520046) has the molecular formula C33H38BrN3O4 and a molecular weight of 620.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155520046
Molecular FormulaC33H38BrN3O4
Molecular Weight620.59 g/mol
Exact Mass619.20
IUPAC Name(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
SMILESCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc3c2CCCC3)cc(OC)n1
InChIInChI=1S/C33H38BrN3O4/c1-37(2)16-15-33(38,23-19-29(39-3)36-30(20-23)40-4)31(26-12-8-10-21-9-6-7-11-25(21)26)27-18-22-17-24(34)13-14-28(22)35-32(27)41-5/h8,10,12-14,17-20,31,38H,6-7,9,11,15-16H2,1-5H3/t31-,33-/m1/s1
InChIKeyYEGWEZNQGSXHHQ-ZQWAWDFXSA-N
XLogP6.27
TPSA76.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.59
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc3c2CCCC3)cc(OC)n1.
What is the InChIKey of (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?
The InChIKey is YEGWEZNQGSXHHQ-ZQWAWDFXSA-N. The full InChI is InChI=1S/C33H38BrN3O4/c1-37(2)16-15-33(38,23-19-29(39-3)36-30(20-23)40-4)31(26-12-8-10-21-9-6-7-11-25(21)26)27-18-22-17-24(34)13-14-28(22)35-32(27)41-5/h8,10,12-14,17-20,31,38H,6-7,9,11,15-16H2,1-5H3/t31-,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 620.59 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155520046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).