(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxyphenyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol

C31H36BrN3O6 — CID 155542104

IUPAC(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxyphenyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol
SMILESCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2OC)cc(OC)n1
InChIInChI=1S/C31H36BrN3O6/c1-35(2)14-13-31(36,20-17-26(38-4)34-27(18-20)39-5)28(22-9-8-10-25(37-3)29(22)40-6)23-16-19-15-21(32)11-12-24(19)33-30(23)41-7/h8-12,15-18,28,36H,13-14H2,1-7H3/t28-,31-/m1/s1
InChIKeyGQTLJYIGFBZGEF-GRKNLSHJSA-N
MW626.55 g/mol
LogP5.41
Rot. Bonds12

About (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxyphenyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxyphenyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol (PubChem CID 155542104) has the molecular formula C31H36BrN3O6 and a molecular weight of 626.55 g/mol. Its IUPAC name is (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxyphenyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxyphenyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol
PubChem CID155542104
Molecular FormulaC31H36BrN3O6
Molecular Weight626.55 g/mol
Exact Mass625.18
IUPAC Name(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxyphenyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol
SMILESCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2OC)cc(OC)n1
InChIInChI=1S/C31H36BrN3O6/c1-35(2)14-13-31(36,20-17-26(38-4)34-27(18-20)39-5)28(22-9-8-10-25(37-3)29(22)40-6)23-16-19-15-21(32)11-12-24(19)33-30(23)41-7/h8-12,15-18,28,36H,13-14H2,1-7H3/t28-,31-/m1/s1
InChIKeyGQTLJYIGFBZGEF-GRKNLSHJSA-N
XLogP5.41
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.55
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxyphenyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxyphenyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol?
The IUPAC name of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxyphenyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol (CID 155542104) is (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxyphenyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol.
What is the SMILES notation for (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxyphenyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol?
The canonical SMILES for (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxyphenyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol is COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2OC)cc(OC)n1.
What is the InChIKey of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxyphenyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol?
The InChIKey is GQTLJYIGFBZGEF-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H36BrN3O6/c1-35(2)14-13-31(36,20-17-26(38-4)34-27(18-20)39-5)28(22-9-8-10-25(37-3)29(22)40-6)23-16-19-15-21(32)11-12-24(19)33-30(23)41-7/h8-12,15-18,28,36H,13-14H2,1-7H3/t28-,31-/m1/s1.
What are the key properties of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxyphenyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol?
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxyphenyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol has a molecular weight of 626.55 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxyphenyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol is sourced from PubChem (CID 155542104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).