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

C33H40BrN3O6 — CID 155547266

IUPAC(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dimethoxyphenyl)-4-(dimethylamino)butan-2-ol
SMILESCCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2OC)cc(OCC)n1
InChIInChI=1S/C33H40BrN3O6/c1-8-42-28-19-22(20-29(36-28)43-9-2)33(38,15-16-37(3)4)30(24-11-10-12-27(39-5)31(24)40-6)25-18-21-17-23(34)13-14-26(21)35-32(25)41-7/h10-14,17-20,30,38H,8-9,15-16H2,1-7H3/t30-,33-/m1/s1
InChIKeyNSURTEXUILZYOP-LXANVCGNSA-N
MW654.60 g/mol
LogP6.19
Rot. Bonds14

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

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dimethoxyphenyl)-4-(dimethylamino)butan-2-ol (PubChem CID 155547266) has the molecular formula C33H40BrN3O6 and a molecular weight of 654.60 g/mol. Its IUPAC name is (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dimethoxyphenyl)-4-(dimethylamino)butan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dimethoxyphenyl)-4-(dimethylamino)butan-2-ol
PubChem CID155547266
Molecular FormulaC33H40BrN3O6
Molecular Weight654.60 g/mol
Exact Mass653.21
IUPAC Name(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dimethoxyphenyl)-4-(dimethylamino)butan-2-ol
SMILESCCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2OC)cc(OCC)n1
InChIInChI=1S/C33H40BrN3O6/c1-8-42-28-19-22(20-29(36-28)43-9-2)33(38,15-16-37(3)4)30(24-11-10-12-27(39-5)31(24)40-6)25-18-21-17-23(34)13-14-26(21)35-32(25)41-7/h10-14,17-20,30,38H,8-9,15-16H2,1-7H3/t30-,33-/m1/s1
InChIKeyNSURTEXUILZYOP-LXANVCGNSA-N
XLogP6.19
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.60
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dimethoxyphenyl)-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)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dimethoxyphenyl)-4-(dimethylamino)butan-2-ol?
The IUPAC name of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dimethoxyphenyl)-4-(dimethylamino)butan-2-ol (CID 155547266) is (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dimethoxyphenyl)-4-(dimethylamino)butan-2-ol.
What is the SMILES notation for (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dimethoxyphenyl)-4-(dimethylamino)butan-2-ol?
The canonical SMILES for (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dimethoxyphenyl)-4-(dimethylamino)butan-2-ol is CCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2OC)cc(OCC)n1.
What is the InChIKey of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dimethoxyphenyl)-4-(dimethylamino)butan-2-ol?
The InChIKey is NSURTEXUILZYOP-LXANVCGNSA-N. The full InChI is InChI=1S/C33H40BrN3O6/c1-8-42-28-19-22(20-29(36-28)43-9-2)33(38,15-16-37(3)4)30(24-11-10-12-27(39-5)31(24)40-6)25-18-21-17-23(34)13-14-26(21)35-32(25)41-7/h10-14,17-20,30,38H,8-9,15-16H2,1-7H3/t30-,33-/m1/s1.
What are the key properties of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dimethoxyphenyl)-4-(dimethylamino)butan-2-ol?
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dimethoxyphenyl)-4-(dimethylamino)butan-2-ol has a molecular weight of 654.60 g/mol, XLogP of 6.19, 14 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)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dimethoxyphenyl)-4-(dimethylamino)butan-2-ol is sourced from PubChem (CID 155547266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).