[6-bromo-3-[4-(dimethylamino)-2-hydroxy-2-(naphthalen-1-ylmethyl)-1-phenylbutyl]quinolin-2-yl] methanimidate

C33H32BrN3O2 — CID 89390729

IUPAC[6-bromo-3-[4-(dimethylamino)-2-hydroxy-2-(naphthalen-1-ylmethyl)-1-phenylbutyl]quinolin-2-yl] methanimidate
SMILES[H]/N=C/Oc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)Cc1cccc2ccccc12
InChIInChI=1S/C33H32BrN3O2/c1-37(2)18-17-33(38,21-25-13-8-12-23-9-6-7-14-28(23)25)31(24-10-4-3-5-11-24)29-20-26-19-27(34)15-16-30(26)36-32(29)39-22-35/h3-16,19-20,22,31,35,38H,17-18,21H2,1-2H3/b35-22+
InChIKeyNBBHZEBWQKYFSS-FADJLKOXSA-N
MW582.54 g/mol
LogP7.19
Rot. Bonds10

About [6-bromo-3-[4-(dimethylamino)-2-hydroxy-2-(naphthalen-1-ylmethyl)-1-phenylbutyl]quinolin-2-yl] methanimidate

[6-bromo-3-[4-(dimethylamino)-2-hydroxy-2-(naphthalen-1-ylmethyl)-1-phenylbutyl]quinolin-2-yl] methanimidate (PubChem CID 89390729) has the molecular formula C33H32BrN3O2 and a molecular weight of 582.54 g/mol. Its IUPAC name is [6-bromo-3-[4-(dimethylamino)-2-hydroxy-2-(naphthalen-1-ylmethyl)-1-phenylbutyl]quinolin-2-yl] methanimidate.

Molecular Properties

Compound Name[6-bromo-3-[4-(dimethylamino)-2-hydroxy-2-(naphthalen-1-ylmethyl)-1-phenylbutyl]quinolin-2-yl] methanimidate
PubChem CID89390729
Molecular FormulaC33H32BrN3O2
Molecular Weight582.54 g/mol
Exact Mass581.17
IUPAC Name[6-bromo-3-[4-(dimethylamino)-2-hydroxy-2-(naphthalen-1-ylmethyl)-1-phenylbutyl]quinolin-2-yl] methanimidate
SMILES[H]/N=C/Oc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)Cc1cccc2ccccc12
InChIInChI=1S/C33H32BrN3O2/c1-37(2)18-17-33(38,21-25-13-8-12-23-9-6-7-14-28(23)25)31(24-10-4-3-5-11-24)29-20-26-19-27(34)15-16-30(26)36-32(29)39-22-35/h3-16,19-20,22,31,35,38H,17-18,21H2,1-2H3/b35-22+
InChIKeyNBBHZEBWQKYFSS-FADJLKOXSA-N
XLogP7.19
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.54
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [6-bromo-3-[4-(dimethylamino)-2-hydroxy-2-(naphthalen-1-ylmethyl)-1-phenylbutyl]quinolin-2-yl] methanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 138110294
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol
CID 151186743
[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium
CID 15941001
(3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone
CID 59199486
(3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal
CID 176915260
CID 88964570
CID 88964570
2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol
CID 59200523
(1S,2S)-4-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 124581629
1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 54670715
1-(6-bromo-2-methoxyquinolin-3-yl)-4-[ethyl(dimethyl)azaniumyl]-2-naphthalen-1-yl-1-phenylbutan-2-olate;hydroiodide
CID 15940999
7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol
CID 59200518
1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(2-naphthalen-1-ylphenyl)butan-2-ol
CID 90998990

Frequently Asked Questions

What is the IUPAC name of [6-bromo-3-[4-(dimethylamino)-2-hydroxy-2-(naphthalen-1-ylmethyl)-1-phenylbutyl]quinolin-2-yl] methanimidate?
The IUPAC name of [6-bromo-3-[4-(dimethylamino)-2-hydroxy-2-(naphthalen-1-ylmethyl)-1-phenylbutyl]quinolin-2-yl] methanimidate (CID 89390729) is [6-bromo-3-[4-(dimethylamino)-2-hydroxy-2-(naphthalen-1-ylmethyl)-1-phenylbutyl]quinolin-2-yl] methanimidate.
What is the SMILES notation for [6-bromo-3-[4-(dimethylamino)-2-hydroxy-2-(naphthalen-1-ylmethyl)-1-phenylbutyl]quinolin-2-yl] methanimidate?
The canonical SMILES for [6-bromo-3-[4-(dimethylamino)-2-hydroxy-2-(naphthalen-1-ylmethyl)-1-phenylbutyl]quinolin-2-yl] methanimidate is [H]/N=C/Oc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)Cc1cccc2ccccc12.
What is the InChIKey of [6-bromo-3-[4-(dimethylamino)-2-hydroxy-2-(naphthalen-1-ylmethyl)-1-phenylbutyl]quinolin-2-yl] methanimidate?
The InChIKey is NBBHZEBWQKYFSS-FADJLKOXSA-N. The full InChI is InChI=1S/C33H32BrN3O2/c1-37(2)18-17-33(38,21-25-13-8-12-23-9-6-7-14-28(23)25)31(24-10-4-3-5-11-24)29-20-26-19-27(34)15-16-30(26)36-32(29)39-22-35/h3-16,19-20,22,31,35,38H,17-18,21H2,1-2H3/b35-22+.
What are the key properties of [6-bromo-3-[4-(dimethylamino)-2-hydroxy-2-(naphthalen-1-ylmethyl)-1-phenylbutyl]quinolin-2-yl] methanimidate?
[6-bromo-3-[4-(dimethylamino)-2-hydroxy-2-(naphthalen-1-ylmethyl)-1-phenylbutyl]quinolin-2-yl] methanimidate has a molecular weight of 582.54 g/mol, XLogP of 7.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-3-[4-(dimethylamino)-2-hydroxy-2-(naphthalen-1-ylmethyl)-1-phenylbutyl]quinolin-2-yl] methanimidate is sourced from PubChem (CID 89390729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).