[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-[(4-sulfanylphenyl)methylamino]methanol

C25H28N2O2S — CID 142286668

IUPAC[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-[(4-sulfanylphenyl)methylamino]methanol
SMILESCOc1ccccc1CN1CCCc2cc(C(O)NCc3ccc(S)cc3)ccc21
InChIInChI=1S/C25H28N2O2S/c1-29-24-7-3-2-5-21(24)17-27-14-4-6-19-15-20(10-13-23(19)27)25(28)26-16-18-8-11-22(30)12-9-18/h2-3,5,7-13,15,25-26,28,30H,4,6,14,16-17H2,1H3
InChIKeySXOVYIQKTBJTQM-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.72
Rot. Bonds7

About [1-[(2-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-[(4-sulfanylphenyl)methylamino]methanol

[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-[(4-sulfanylphenyl)methylamino]methanol (PubChem CID 142286668) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is [1-[(2-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-[(4-sulfanylphenyl)methylamino]methanol.

Molecular Properties

Compound Name[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-[(4-sulfanylphenyl)methylamino]methanol
PubChem CID142286668
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-[(4-sulfanylphenyl)methylamino]methanol
SMILESCOc1ccccc1CN1CCCc2cc(C(O)NCc3ccc(S)cc3)ccc21
InChIInChI=1S/C25H28N2O2S/c1-29-24-7-3-2-5-21(24)17-27-14-4-6-19-15-20(10-13-23(19)27)25(28)26-16-18-8-11-22(30)12-9-18/h2-3,5,7-13,15,25-26,28,30H,4,6,14,16-17H2,1H3
InChIKeySXOVYIQKTBJTQM-UHFFFAOYSA-N
XLogP4.72
TPSA44.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [1-[(2-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-[(4-sulfanylphenyl)methylamino]methanol with MolForge

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Related Compounds

1-[1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-1-[(4-sulfanylphenyl)methylamino]ethanol
CID 134253886
2-(2-methoxyphenyl)-1-(1-methyl-2,3-dihydroindol-5-yl)ethanol
CID 63899321
1-(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)-2,2,2-trifluoroethanol
CID 160670575
5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-methoxyphenol
CID 82975067
N-[3-[(2-methoxyphenyl)methyl]-4H-quinazolin-2-yl]hydroxylamine
CID 86098714
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-methoxybenzonitrile
CID 106787989
N-[(Z)-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]methylideneamino]-2,2-diphenylacetamide
CID 6140321
(5-bromo-2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]methanol
CID 67115847
N-[(2-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 18189509
methyl 1-[(2-methylquinolin-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxylate
CID 71844832
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-methoxyphenol
CID 82975068
2-(4-chlorophenyl)-N-[(Z)-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methoxyphenyl]methylideneamino]acetamide
CID 6140320

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-[(4-sulfanylphenyl)methylamino]methanol?
The IUPAC name of [1-[(2-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-[(4-sulfanylphenyl)methylamino]methanol (CID 142286668) is [1-[(2-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-[(4-sulfanylphenyl)methylamino]methanol.
What is the SMILES notation for [1-[(2-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-[(4-sulfanylphenyl)methylamino]methanol?
The canonical SMILES for [1-[(2-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-[(4-sulfanylphenyl)methylamino]methanol is COc1ccccc1CN1CCCc2cc(C(O)NCc3ccc(S)cc3)ccc21.
What is the InChIKey of [1-[(2-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-[(4-sulfanylphenyl)methylamino]methanol?
The InChIKey is SXOVYIQKTBJTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-29-24-7-3-2-5-21(24)17-27-14-4-6-19-15-20(10-13-23(19)27)25(28)26-16-18-8-11-22(30)12-9-18/h2-3,5,7-13,15,25-26,28,30H,4,6,14,16-17H2,1H3.
What are the key properties of [1-[(2-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-[(4-sulfanylphenyl)methylamino]methanol?
[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-[(4-sulfanylphenyl)methylamino]methanol has a molecular weight of 420.58 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-[(4-sulfanylphenyl)methylamino]methanol is sourced from PubChem (CID 142286668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).