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

C29H32BrFN4O5 — CID 155549436

IUPAC(1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(3-fluoro-2-methoxy-4-pyridinyl)butan-2-ol
SMILESCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2F)cc(OC)n1
InChIInChI=1S/C29H32BrFN4O5/c1-35(2)12-10-29(36,18-15-23(37-3)34-24(16-18)38-4)25(20-9-11-32-28(40-6)26(20)31)21-14-17-13-19(30)7-8-22(17)33-27(21)39-5/h7-9,11,13-16,25,36H,10,12H2,1-6H3/t25-,29-/m1/s1
InChIKeyPEJQWNBUKMHGGO-VAVYLYDRSA-N
MW615.50 g/mol
LogP4.93
Rot. Bonds11

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

(1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(3-fluoro-2-methoxy-4-pyridinyl)butan-2-ol (PubChem CID 155549436) has the molecular formula C29H32BrFN4O5 and a molecular weight of 615.50 g/mol. Its IUPAC name is (1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(3-fluoro-2-methoxy-4-pyridinyl)butan-2-ol.

Molecular Properties

Compound Name(1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(3-fluoro-2-methoxy-4-pyridinyl)butan-2-ol
PubChem CID155549436
Molecular FormulaC29H32BrFN4O5
Molecular Weight615.50 g/mol
Exact Mass614.15
IUPAC Name(1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(3-fluoro-2-methoxy-4-pyridinyl)butan-2-ol
SMILESCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2F)cc(OC)n1
InChIInChI=1S/C29H32BrFN4O5/c1-35(2)12-10-29(36,18-15-23(37-3)34-24(16-18)38-4)25(20-9-11-32-28(40-6)26(20)31)21-14-17-13-19(30)7-8-22(17)33-27(21)39-5/h7-9,11,13-16,25,36H,10,12H2,1-6H3/t25-,29-/m1/s1
InChIKeyPEJQWNBUKMHGGO-VAVYLYDRSA-N
XLogP4.93
TPSA99.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(3-fluoro-2-methoxy-4-pyridinyl)butan-2-ol?
The IUPAC name of (1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(3-fluoro-2-methoxy-4-pyridinyl)butan-2-ol (CID 155549436) is (1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(3-fluoro-2-methoxy-4-pyridinyl)butan-2-ol.
What is the SMILES notation for (1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(3-fluoro-2-methoxy-4-pyridinyl)butan-2-ol?
The canonical SMILES for (1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(3-fluoro-2-methoxy-4-pyridinyl)butan-2-ol is COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2F)cc(OC)n1.
What is the InChIKey of (1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(3-fluoro-2-methoxy-4-pyridinyl)butan-2-ol?
The InChIKey is PEJQWNBUKMHGGO-VAVYLYDRSA-N. The full InChI is InChI=1S/C29H32BrFN4O5/c1-35(2)12-10-29(36,18-15-23(37-3)34-24(16-18)38-4)25(20-9-11-32-28(40-6)26(20)31)21-14-17-13-19(30)7-8-22(17)33-27(21)39-5/h7-9,11,13-16,25,36H,10,12H2,1-6H3/t25-,29-/m1/s1.
What are the key properties of (1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(3-fluoro-2-methoxy-4-pyridinyl)butan-2-ol?
(1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(3-fluoro-2-methoxy-4-pyridinyl)butan-2-ol has a molecular weight of 615.50 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(3-fluoro-2-methoxy-4-pyridinyl)butan-2-ol is sourced from PubChem (CID 155549436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).