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

C31H38BrN5O5 — CID 155552468

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-[2-(dimethylamino)-6-methoxy-4-pyridinyl]butan-2-ol
SMILESCOc1cc([C@](O)(CCN(C)C)[C@H](c2cc(OC)nc(N(C)C)c2)c2cc3cc(Br)ccc3nc2OC)cc(OC)n1
InChIInChI=1S/C31H38BrN5O5/c1-36(2)12-11-31(38,21-17-27(40-6)35-28(18-21)41-7)29(20-15-25(37(3)4)34-26(16-20)39-5)23-14-19-13-22(32)9-10-24(19)33-30(23)42-8/h9-10,13-18,29,38H,11-12H2,1-8H3/t29-,31-/m1/s1
InChIKeyGUWFEHMMBHOINR-BVRKHOPBSA-N
MW640.58 g/mol
LogP4.86
Rot. Bonds12

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

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-[2-(dimethylamino)-6-methoxy-4-pyridinyl]butan-2-ol (PubChem CID 155552468) has the molecular formula C31H38BrN5O5 and a molecular weight of 640.58 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-(dimethylamino)-6-methoxy-4-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-(dimethylamino)-6-methoxy-4-pyridinyl]butan-2-ol
PubChem CID155552468
Molecular FormulaC31H38BrN5O5
Molecular Weight640.58 g/mol
Exact Mass639.21
IUPAC Name(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-[2-(dimethylamino)-6-methoxy-4-pyridinyl]butan-2-ol
SMILESCOc1cc([C@](O)(CCN(C)C)[C@H](c2cc(OC)nc(N(C)C)c2)c2cc3cc(Br)ccc3nc2OC)cc(OC)n1
InChIInChI=1S/C31H38BrN5O5/c1-36(2)12-11-31(38,21-17-27(40-6)35-28(18-21)41-7)29(20-15-25(37(3)4)34-26(16-20)39-5)23-14-19-13-22(32)9-10-24(19)33-30(23)42-8/h9-10,13-18,29,38H,11-12H2,1-8H3/t29-,31-/m1/s1
InChIKeyGUWFEHMMBHOINR-BVRKHOPBSA-N
XLogP4.86
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.58
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-[2-(dimethylamino)-6-methoxy-4-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-(dimethylamino)-6-methoxy-4-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-(dimethylamino)-6-methoxy-4-pyridinyl]butan-2-ol (CID 155552468) is (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-[2-(dimethylamino)-6-methoxy-4-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-(dimethylamino)-6-methoxy-4-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-(dimethylamino)-6-methoxy-4-pyridinyl]butan-2-ol is COc1cc([C@](O)(CCN(C)C)[C@H](c2cc(OC)nc(N(C)C)c2)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-(dimethylamino)-6-methoxy-4-pyridinyl]butan-2-ol?
The InChIKey is GUWFEHMMBHOINR-BVRKHOPBSA-N. The full InChI is InChI=1S/C31H38BrN5O5/c1-36(2)12-11-31(38,21-17-27(40-6)35-28(18-21)41-7)29(20-15-25(37(3)4)34-26(16-20)39-5)23-14-19-13-22(32)9-10-24(19)33-30(23)42-8/h9-10,13-18,29,38H,11-12H2,1-8H3/t29-,31-/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-(dimethylamino)-6-methoxy-4-pyridinyl]butan-2-ol?
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-[2-(dimethylamino)-6-methoxy-4-pyridinyl]butan-2-ol has a molecular weight of 640.58 g/mol, XLogP of 4.86, 12 rotatable bonds, 1 hydrogen bond donors, and 10 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-(dimethylamino)-6-methoxy-4-pyridinyl]butan-2-ol is sourced from PubChem (CID 155552468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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