1-[1-(4-chlorophenyl)cyclobutyl]-2-[2-methyl-5-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]piperidin-1-yl]ethanol

C29H37ClN2O2 — CID 70657628

IUPAC1-[1-(4-chlorophenyl)cyclobutyl]-2-[2-methyl-5-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]piperidin-1-yl]ethanol
SMILESC=C1CCc2ccc(OCC3CCC(C)N(CC(O)C4(c5ccc(Cl)cc5)CCC4)C3)cc2N1
InChIInChI=1S/C29H37ClN2O2/c1-20-4-7-23-8-13-26(16-27(23)31-20)34-19-22-6-5-21(2)32(17-22)18-28(33)29(14-3-15-29)24-9-11-25(30)12-10-24/h8-13,16,21-22,28,31,33H,1,3-7,14-15,17-19H2,2H3
InChIKeyGXLXPAPBYFLIQO-UHFFFAOYSA-N
MW481.08 g/mol
LogP6.17
Rot. Bonds7

About 1-[1-(4-chlorophenyl)cyclobutyl]-2-[2-methyl-5-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]piperidin-1-yl]ethanol

1-[1-(4-chlorophenyl)cyclobutyl]-2-[2-methyl-5-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]piperidin-1-yl]ethanol (PubChem CID 70657628) has the molecular formula C29H37ClN2O2 and a molecular weight of 481.08 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)cyclobutyl]-2-[2-methyl-5-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)cyclobutyl]-2-[2-methyl-5-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]piperidin-1-yl]ethanol
PubChem CID70657628
Molecular FormulaC29H37ClN2O2
Molecular Weight481.08 g/mol
Exact Mass480.25
IUPAC Name1-[1-(4-chlorophenyl)cyclobutyl]-2-[2-methyl-5-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]piperidin-1-yl]ethanol
SMILESC=C1CCc2ccc(OCC3CCC(C)N(CC(O)C4(c5ccc(Cl)cc5)CCC4)C3)cc2N1
InChIInChI=1S/C29H37ClN2O2/c1-20-4-7-23-8-13-26(16-27(23)31-20)34-19-22-6-5-21(2)32(17-22)18-28(33)29(14-3-15-29)24-9-11-25(30)12-10-24/h8-13,16,21-22,28,31,33H,1,3-7,14-15,17-19H2,2H3
InChIKeyGXLXPAPBYFLIQO-UHFFFAOYSA-N
XLogP6.17
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.08
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-chlorophenyl)-2,6-dimethylpiperazin-1-yl]-3-[(2-methylidene-3,4-dihydro-1H-quinolin-6-yl)oxy]propan-2-ol
CID 58329048
(2R)-2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol;methane;(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
CID 161449770
2-[2-methyl-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-[1-(4-methylphenyl)cyclobutyl]ethanol
CID 70309328
(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3S)-3-iodo-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
CID 162600083
7-[(1-methylpiperidin-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076629
N-[4-[(2S)-3-[4-(4-chlorophenyl)-2,6-dimethylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide;N-[4-[(2R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide;(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)oxy]propan-2-ol;N-[4-[(2R)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide;1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxy]ethanone
CID 157300933
1-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
CID 89021148
(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine
CID 58737554
(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol
CID 58737453
1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 142125033
7-(thiolan-3-ylmethoxy)-1,2,3,4-tetrahydroquinoline
CID 115075504
7-[[2-(4-chlorophenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 101048464

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-2-[2-methyl-5-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]piperidin-1-yl]ethanol?
The IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-2-[2-methyl-5-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]piperidin-1-yl]ethanol (CID 70657628) is 1-[1-(4-chlorophenyl)cyclobutyl]-2-[2-methyl-5-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 1-[1-(4-chlorophenyl)cyclobutyl]-2-[2-methyl-5-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]piperidin-1-yl]ethanol?
The canonical SMILES for 1-[1-(4-chlorophenyl)cyclobutyl]-2-[2-methyl-5-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]piperidin-1-yl]ethanol is C=C1CCc2ccc(OCC3CCC(C)N(CC(O)C4(c5ccc(Cl)cc5)CCC4)C3)cc2N1.
What is the InChIKey of 1-[1-(4-chlorophenyl)cyclobutyl]-2-[2-methyl-5-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]piperidin-1-yl]ethanol?
The InChIKey is GXLXPAPBYFLIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN2O2/c1-20-4-7-23-8-13-26(16-27(23)31-20)34-19-22-6-5-21(2)32(17-22)18-28(33)29(14-3-15-29)24-9-11-25(30)12-10-24/h8-13,16,21-22,28,31,33H,1,3-7,14-15,17-19H2,2H3.
What are the key properties of 1-[1-(4-chlorophenyl)cyclobutyl]-2-[2-methyl-5-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]piperidin-1-yl]ethanol?
1-[1-(4-chlorophenyl)cyclobutyl]-2-[2-methyl-5-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]piperidin-1-yl]ethanol has a molecular weight of 481.08 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)cyclobutyl]-2-[2-methyl-5-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 70657628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).