(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol

C28H28BrIN2O2 — CID 151186743

IUPAC(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol
SMILESCOc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1ccc(I)cc1
InChIInChI=1S/C28H28BrIN2O2/c1-32(2)16-15-28(33,21-9-12-23(30)13-10-21)26(19-7-5-4-6-8-19)24-18-20-17-22(29)11-14-25(20)31-27(24)34-3/h4-14,17-18,26,33H,15-16H2,1-3H3/t26-,28-/m1/s1
InChIKeyNFLVPPURALPHKU-IXCJQBJRSA-N
MW631.35 g/mol
LogP6.58
Rot. Bonds8

About (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol (PubChem CID 151186743) has the molecular formula C28H28BrIN2O2 and a molecular weight of 631.35 g/mol. Its IUPAC name is (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol
PubChem CID151186743
Molecular FormulaC28H28BrIN2O2
Molecular Weight631.35 g/mol
Exact Mass630.04
IUPAC Name(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol
SMILESCOc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1ccc(I)cc1
InChIInChI=1S/C28H28BrIN2O2/c1-32(2)16-15-28(33,21-9-12-23(30)13-10-21)26(19-7-5-4-6-8-19)24-18-20-17-22(29)11-14-25(20)31-27(24)34-3/h4-14,17-18,26,33H,15-16H2,1-3H3/t26-,28-/m1/s1
InChIKeyNFLVPPURALPHKU-IXCJQBJRSA-N
XLogP6.58
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.35
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 138110294
2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol
CID 59200523
1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol
CID 143687575
(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
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol
CID 130406914
(3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone
CID 59199486
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 130406950
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)butan-2-ol
CID 130406888
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol
CID 130406759
CID 88964570
CID 88964570
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1H-inden-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol
CID 155552646
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol
CID 130406796

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol?
The IUPAC name of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol (CID 151186743) is (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol.
What is the SMILES notation for (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol?
The canonical SMILES for (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol is COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1ccc(I)cc1.
What is the InChIKey of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol?
The InChIKey is NFLVPPURALPHKU-IXCJQBJRSA-N. The full InChI is InChI=1S/C28H28BrIN2O2/c1-32(2)16-15-28(33,21-9-12-23(30)13-10-21)26(19-7-5-4-6-8-19)24-18-20-17-22(29)11-14-25(20)31-27(24)34-3/h4-14,17-18,26,33H,15-16H2,1-3H3/t26-,28-/m1/s1.
What are the key properties of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol?
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol has a molecular weight of 631.35 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol is sourced from PubChem (CID 151186743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).