1-[6-[(1S)-1-hydroxy-2-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

C26H34N2O3 — CID 51501144

IUPAC1-[6-[(1S)-1-hydroxy-2-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCc2cc([C@H](O)CN3CCC(O)(c4ccccc4C)CC3)ccc21
InChIInChI=1S/C26H34N2O3/c1-3-25(30)28-14-6-8-20-17-21(10-11-23(20)28)24(29)18-27-15-12-26(31,13-16-27)22-9-5-4-7-19(22)2/h4-5,7,9-11,17,24,29,31H,3,6,8,12-16,18H2,1-2H3/t24-/m1/s1
InChIKeyXKYCCACLFGANQS-XMMPIXPASA-N
MW422.57 g/mol
LogP3.70
Rot. Bonds5

About 1-[6-[(1S)-1-hydroxy-2-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

1-[6-[(1S)-1-hydroxy-2-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (PubChem CID 51501144) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-[6-[(1S)-1-hydroxy-2-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-[(1S)-1-hydroxy-2-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
PubChem CID51501144
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name1-[6-[(1S)-1-hydroxy-2-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCc2cc([C@H](O)CN3CCC(O)(c4ccccc4C)CC3)ccc21
InChIInChI=1S/C26H34N2O3/c1-3-25(30)28-14-6-8-20-17-21(10-11-23(20)28)24(29)18-27-15-12-26(31,13-16-27)22-9-5-4-7-19(22)2/h4-5,7,9-11,17,24,29,31H,3,6,8,12-16,18H2,1-2H3/t24-/m1/s1
InChIKeyXKYCCACLFGANQS-XMMPIXPASA-N
XLogP3.70
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-hydroxy-2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-4-(2-methylphenyl)piperidin-4-ol
CID 46954808
1-[2-(2,3-dihydro-1H-inden-5-yl)-2-hydroxyethyl]-4-(2-methylphenyl)piperidin-4-ol
CID 16673267
1-[6-[(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 51872122
1-[6-[(1S)-1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 51593609
N-[1-[2-hydroxy-2-(1-propanoyl-2,3-dihydroindol-5-yl)ethyl]-4-phenylpiperidin-4-yl]acetamide
CID 110220887
1-[5-[1-hydroxy-2-[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propan-1-one
CID 16676853
1-[6-[(1S)-1-hydroxy-2-[(3S)-3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 51501018
1-[7-(1-hydroxypropyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 82263716
1-[6-[(1R)-2-(4-tert-butylpiperidin-1-yl)-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 51501002
1-[6-(1-hydroxy-2-morpholin-4-ylethyl)-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one
CID 46965271
1-[5-(1-hydroxy-2-pyrrolidin-1-ylethyl)-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one
CID 16676715
1-[6-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46965248

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1S)-1-hydroxy-2-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The IUPAC name of 1-[6-[(1S)-1-hydroxy-2-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (CID 51501144) is 1-[6-[(1S)-1-hydroxy-2-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.
What is the SMILES notation for 1-[6-[(1S)-1-hydroxy-2-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The canonical SMILES for 1-[6-[(1S)-1-hydroxy-2-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is CCC(=O)N1CCCc2cc([C@H](O)CN3CCC(O)(c4ccccc4C)CC3)ccc21.
What is the InChIKey of 1-[6-[(1S)-1-hydroxy-2-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The InChIKey is XKYCCACLFGANQS-XMMPIXPASA-N. The full InChI is InChI=1S/C26H34N2O3/c1-3-25(30)28-14-6-8-20-17-21(10-11-23(20)28)24(29)18-27-15-12-26(31,13-16-27)22-9-5-4-7-19(22)2/h4-5,7,9-11,17,24,29,31H,3,6,8,12-16,18H2,1-2H3/t24-/m1/s1.
What are the key properties of 1-[6-[(1S)-1-hydroxy-2-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
1-[6-[(1S)-1-hydroxy-2-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one has a molecular weight of 422.57 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(1S)-1-hydroxy-2-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is sourced from PubChem (CID 51501144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).