1-(3-benzyl-6-bromo-2-methoxyquinolin-8-yl)-3-(dimethylamino)-1-phenylpropan-1-ol

C28H29BrN2O2 — CID 58857546

IUPAC1-(3-benzyl-6-bromo-2-methoxyquinolin-8-yl)-3-(dimethylamino)-1-phenylpropan-1-ol
SMILESCOc1nc2c(C(O)(CCN(C)C)c3ccccc3)cc(Br)cc2cc1Cc1ccccc1
InChIInChI=1S/C28H29BrN2O2/c1-31(2)15-14-28(32,23-12-8-5-9-13-23)25-19-24(29)18-21-17-22(27(33-3)30-26(21)25)16-20-10-6-4-7-11-20/h4-13,17-19,32H,14-16H2,1-3H3
InChIKeyGPAURPCRCHMBLG-UHFFFAOYSA-N
MW505.46 g/mol
LogP5.78
Rot. Bonds8

About 1-(3-benzyl-6-bromo-2-methoxyquinolin-8-yl)-3-(dimethylamino)-1-phenylpropan-1-ol

1-(3-benzyl-6-bromo-2-methoxyquinolin-8-yl)-3-(dimethylamino)-1-phenylpropan-1-ol (PubChem CID 58857546) has the molecular formula C28H29BrN2O2 and a molecular weight of 505.46 g/mol. Its IUPAC name is 1-(3-benzyl-6-bromo-2-methoxyquinolin-8-yl)-3-(dimethylamino)-1-phenylpropan-1-ol.

Molecular Properties

Compound Name1-(3-benzyl-6-bromo-2-methoxyquinolin-8-yl)-3-(dimethylamino)-1-phenylpropan-1-ol
PubChem CID58857546
Molecular FormulaC28H29BrN2O2
Molecular Weight505.46 g/mol
Exact Mass504.14
IUPAC Name1-(3-benzyl-6-bromo-2-methoxyquinolin-8-yl)-3-(dimethylamino)-1-phenylpropan-1-ol
SMILESCOc1nc2c(C(O)(CCN(C)C)c3ccccc3)cc(Br)cc2cc1Cc1ccccc1
InChIInChI=1S/C28H29BrN2O2/c1-31(2)15-14-28(32,23-12-8-5-9-13-23)25-19-24(29)18-21-17-22(27(33-3)30-26(21)25)16-20-10-6-4-7-11-20/h4-13,17-19,32H,14-16H2,1-3H3
InChIKeyGPAURPCRCHMBLG-UHFFFAOYSA-N
XLogP5.78
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.46
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-difluorophenyl)-3-(dimethylamino)-1-(2-methoxy-3-phenyl-6-pyridin-3-ylquinolin-8-yl)propan-1-ol
CID 58857471
3-[6-bromo-3-[(Z,2Z)-2-ethylidenepent-3-enyl]-2-(2-piperidin-1-ylethoxy)quinolin-8-yl]-N,N-dimethyl-3-phenylbutan-1-amine
CID 143081655
1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(2-naphthalen-1-ylphenyl)butan-2-ol
CID 90998990
1-[3-benzyl-6-bromo-2-(dimethylamino)quinolin-8-yl]-3-(dimethylamino)-1-naphthalen-1-ylpropan-1-ol;1-(3-benzyl-6-bromo-2-imidazol-1-ylquinolin-8-yl)-3-(dimethylamino)-1-phenylpropan-1-ol;1-(3-benzyl-6-bromo-2-pyrrolidin-1-ylquinolin-7-yl)-3-(dimethylamino)-1-phenylpropan-1-ol;1-[6-bromo-3-phenyl-2-(1,2,4-triazol-1-yl)quinolin-8-yl]-3-(dimethylamino)-1-naphthalen-1-ylpropan-1-ol
CID 161466985
(1R)-1-(2-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 73415977
3-benzyl-2-methoxyquinolin-6-amine
CID 89382681
3-benzyl-5-bromo-2-methoxypyridine;3-benzyl-5-tert-butyl-2-methoxypyridine;1-(5-tert-butyl-2-methoxy-3-pyridinyl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;3-(dimethylamino)-1-naphthalen-1-ylpropan-1-one
CID 162054752
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol
CID 151186743
(2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 138110294
1-[3-benzyl-6-bromo-2-(dimethylamino)-5,6-dihydroquinolin-8-yl]-3-(dimethylamino)-1-naphthalen-1-ylpropan-1-ol
CID 143401711
1-(8-bromo-2-methoxyquinolin-3-yl)-2-(2,3-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol
CID 67041285
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 1-(3-benzyl-6-bromo-2-methoxyquinolin-8-yl)-3-(dimethylamino)-1-phenylpropan-1-ol?
The IUPAC name of 1-(3-benzyl-6-bromo-2-methoxyquinolin-8-yl)-3-(dimethylamino)-1-phenylpropan-1-ol (CID 58857546) is 1-(3-benzyl-6-bromo-2-methoxyquinolin-8-yl)-3-(dimethylamino)-1-phenylpropan-1-ol.
What is the SMILES notation for 1-(3-benzyl-6-bromo-2-methoxyquinolin-8-yl)-3-(dimethylamino)-1-phenylpropan-1-ol?
The canonical SMILES for 1-(3-benzyl-6-bromo-2-methoxyquinolin-8-yl)-3-(dimethylamino)-1-phenylpropan-1-ol is COc1nc2c(C(O)(CCN(C)C)c3ccccc3)cc(Br)cc2cc1Cc1ccccc1.
What is the InChIKey of 1-(3-benzyl-6-bromo-2-methoxyquinolin-8-yl)-3-(dimethylamino)-1-phenylpropan-1-ol?
The InChIKey is GPAURPCRCHMBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O2/c1-31(2)15-14-28(32,23-12-8-5-9-13-23)25-19-24(29)18-21-17-22(27(33-3)30-26(21)25)16-20-10-6-4-7-11-20/h4-13,17-19,32H,14-16H2,1-3H3.
What are the key properties of 1-(3-benzyl-6-bromo-2-methoxyquinolin-8-yl)-3-(dimethylamino)-1-phenylpropan-1-ol?
1-(3-benzyl-6-bromo-2-methoxyquinolin-8-yl)-3-(dimethylamino)-1-phenylpropan-1-ol has a molecular weight of 505.46 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-6-bromo-2-methoxyquinolin-8-yl)-3-(dimethylamino)-1-phenylpropan-1-ol is sourced from PubChem (CID 58857546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).