1-[1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-1-[(4-sulfanylphenyl)methylamino]ethanol

C28H34N2OS — CID 134253886

IUPAC1-[1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-1-[(4-sulfanylphenyl)methylamino]ethanol
SMILESCC(C)c1ccccc1CN1CCCc2cc(C(C)(O)NCc3ccc(S)cc3)ccc21
InChIInChI=1S/C28H34N2OS/c1-20(2)26-9-5-4-7-23(26)19-30-16-6-8-22-17-24(12-15-27(22)30)28(3,31)29-18-21-10-13-25(32)14-11-21/h4-5,7,9-15,17,20,29,31-32H,6,8,16,18-19H2,1-3H3
InChIKeyGNMNUWOGFBROIG-UHFFFAOYSA-N
MW446.66 g/mol
LogP6.01
Rot. Bonds7

About 1-[1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-1-[(4-sulfanylphenyl)methylamino]ethanol

1-[1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-1-[(4-sulfanylphenyl)methylamino]ethanol (PubChem CID 134253886) has the molecular formula C28H34N2OS and a molecular weight of 446.66 g/mol. Its IUPAC name is 1-[1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-1-[(4-sulfanylphenyl)methylamino]ethanol.

Molecular Properties

Compound Name1-[1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-1-[(4-sulfanylphenyl)methylamino]ethanol
PubChem CID134253886
Molecular FormulaC28H34N2OS
Molecular Weight446.66 g/mol
Exact Mass446.24
IUPAC Name1-[1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-1-[(4-sulfanylphenyl)methylamino]ethanol
SMILESCC(C)c1ccccc1CN1CCCc2cc(C(C)(O)NCc3ccc(S)cc3)ccc21
InChIInChI=1S/C28H34N2OS/c1-20(2)26-9-5-4-7-23(26)19-30-16-6-8-22-17-24(12-15-27(22)30)28(3,31)29-18-21-10-13-25(32)14-11-21/h4-5,7,9-15,17,20,29,31-32H,6,8,16,18-19H2,1-3H3
InChIKeyGNMNUWOGFBROIG-UHFFFAOYSA-N
XLogP6.01
TPSA35.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-1-[(4-sulfanylphenyl)methylamino]ethanol with MolForge

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Related Compounds

[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-[(4-sulfanylphenyl)methylamino]methanol
CID 142286668
N-(piperidin-4-ylmethyl)-1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 134253868
N-[1-[(4-tert-butylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811983
N-[1-[(4-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811966
1-[2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]phenyl]ethanol
CID 62096876
N-[(3-fluoro-4-methylphenyl)methyl]-1-[[2-fluoro-3-(2-methylphenyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 126499328
2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 123383084
1-butan-2-yl-3-(2-ethylphenyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
CID 5067611
2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 123899971
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 92682372
1-[[1-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]methyl]-1-hydroxyurea
CID 19787344
N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811962

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-1-[(4-sulfanylphenyl)methylamino]ethanol?
The IUPAC name of 1-[1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-1-[(4-sulfanylphenyl)methylamino]ethanol (CID 134253886) is 1-[1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-1-[(4-sulfanylphenyl)methylamino]ethanol.
What is the SMILES notation for 1-[1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-1-[(4-sulfanylphenyl)methylamino]ethanol?
The canonical SMILES for 1-[1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-1-[(4-sulfanylphenyl)methylamino]ethanol is CC(C)c1ccccc1CN1CCCc2cc(C(C)(O)NCc3ccc(S)cc3)ccc21.
What is the InChIKey of 1-[1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-1-[(4-sulfanylphenyl)methylamino]ethanol?
The InChIKey is GNMNUWOGFBROIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2OS/c1-20(2)26-9-5-4-7-23(26)19-30-16-6-8-22-17-24(12-15-27(22)30)28(3,31)29-18-21-10-13-25(32)14-11-21/h4-5,7,9-15,17,20,29,31-32H,6,8,16,18-19H2,1-3H3.
What are the key properties of 1-[1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-1-[(4-sulfanylphenyl)methylamino]ethanol?
1-[1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-1-[(4-sulfanylphenyl)methylamino]ethanol has a molecular weight of 446.66 g/mol, XLogP of 6.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]-1-[(4-sulfanylphenyl)methylamino]ethanol is sourced from PubChem (CID 134253886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).