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

C29H33BrN4O5 — CID 155564401

IUPAC(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-methoxy-3-pyridinyl)butan-2-ol
SMILESCOc1cc([C@](O)(CCN(C)C)[C@H](c2cccnc2OC)c2cc3cc(Br)ccc3nc2OC)cc(OC)n1
InChIInChI=1S/C29H33BrN4O5/c1-34(2)13-11-29(35,19-16-24(36-3)33-25(17-19)37-4)26(21-8-7-12-31-27(21)38-5)22-15-18-14-20(30)9-10-23(18)32-28(22)39-6/h7-10,12,14-17,26,35H,11,13H2,1-6H3/t26-,29-/m1/s1
InChIKeySHZROCRNKWCODY-GGXMVOPNSA-N
MW597.51 g/mol
LogP4.79
Rot. Bonds11

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

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-methoxy-3-pyridinyl)butan-2-ol (PubChem CID 155564401) has the molecular formula C29H33BrN4O5 and a molecular weight of 597.51 g/mol. Its IUPAC name is (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-methoxy-3-pyridinyl)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-(2-methoxy-3-pyridinyl)butan-2-ol
PubChem CID155564401
Molecular FormulaC29H33BrN4O5
Molecular Weight597.51 g/mol
Exact Mass596.16
IUPAC Name(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-methoxy-3-pyridinyl)butan-2-ol
SMILESCOc1cc([C@](O)(CCN(C)C)[C@H](c2cccnc2OC)c2cc3cc(Br)ccc3nc2OC)cc(OC)n1
InChIInChI=1S/C29H33BrN4O5/c1-34(2)13-11-29(35,19-16-24(36-3)33-25(17-19)37-4)26(21-8-7-12-31-27(21)38-5)22-15-18-14-20(30)9-10-23(18)32-28(22)39-6/h7-10,12,14-17,26,35H,11,13H2,1-6H3/t26-,29-/m1/s1
InChIKeySHZROCRNKWCODY-GGXMVOPNSA-N
XLogP4.79
TPSA99.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-methoxy-3-pyridinyl)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-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-methoxy-3-pyridinyl)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-(2-methoxy-3-pyridinyl)butan-2-ol (CID 155564401) is (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-methoxy-3-pyridinyl)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-(2-methoxy-3-pyridinyl)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-(2-methoxy-3-pyridinyl)butan-2-ol is COc1cc([C@](O)(CCN(C)C)[C@H](c2cccnc2OC)c2cc3cc(Br)ccc3nc2OC)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-(2-methoxy-3-pyridinyl)butan-2-ol?
The InChIKey is SHZROCRNKWCODY-GGXMVOPNSA-N. The full InChI is InChI=1S/C29H33BrN4O5/c1-34(2)13-11-29(35,19-16-24(36-3)33-25(17-19)37-4)26(21-8-7-12-31-27(21)38-5)22-15-18-14-20(30)9-10-23(18)32-28(22)39-6/h7-10,12,14-17,26,35H,11,13H2,1-6H3/t26-,29-/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-(2-methoxy-3-pyridinyl)butan-2-ol?
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-methoxy-3-pyridinyl)butan-2-ol has a molecular weight of 597.51 g/mol, XLogP of 4.79, 11 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-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-methoxy-3-pyridinyl)butan-2-ol is sourced from PubChem (CID 155564401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).