1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol

C25H30N2O3 — CID 70242410

IUPAC1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol
SMILESCc1ccc(OC[C@@H](O)CN2CCC(O)(c3cnc4ccccc4c3)CC2)cc1C
InChIInChI=1S/C25H30N2O3/c1-18-7-8-23(13-19(18)2)30-17-22(28)16-27-11-9-25(29,10-12-27)21-14-20-5-3-4-6-24(20)26-15-21/h3-8,13-15,22,28-29H,9-12,16-17H2,1-2H3/t22-/m0/s1
InChIKeyLZORCQHRPNQSKM-QFIPXVFZSA-N
MW406.53 g/mol
LogP3.57
Rot. Bonds6

About 1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol

1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol (PubChem CID 70242410) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol.

Molecular Properties

Compound Name1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol
PubChem CID70242410
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol
SMILESCc1ccc(OC[C@@H](O)CN2CCC(O)(c3cnc4ccccc4c3)CC2)cc1C
InChIInChI=1S/C25H30N2O3/c1-18-7-8-23(13-19(18)2)30-17-22(28)16-27-11-9-25(29,10-12-27)21-14-20-5-3-4-6-24(20)26-15-21/h3-8,13-15,22,28-29H,9-12,16-17H2,1-2H3/t22-/m0/s1
InChIKeyLZORCQHRPNQSKM-QFIPXVFZSA-N
XLogP3.57
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol with MolForge

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Related Compounds

1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol
CID 70240604
1-[(2S)-2-hydroxy-3-(2-methoxyphenoxy)propyl]-4-quinolin-3-ylpiperidin-4-ol
CID 70237669
1-[4-[(2S)-2-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-3-methylphenyl]ethanone
CID 70240099
1-(3,4-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2881965
1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882798
(2S)-1-(3,4-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol
CID 692870
1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882985
1-[3-hydroxy-3-(3-methoxyphenoxy)propyl]-4-quinolin-3-ylpiperidin-4-ol
CID 56981117
1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride
CID 21237821
(2R)-1-naphthalen-2-yloxy-3-pyrrolidin-1-ylpropan-2-ol
CID 754051
ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 885375
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol
CID 30630017

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol?
The IUPAC name of 1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol (CID 70242410) is 1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol.
What is the SMILES notation for 1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol?
The canonical SMILES for 1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol is Cc1ccc(OC[C@@H](O)CN2CCC(O)(c3cnc4ccccc4c3)CC2)cc1C.
What is the InChIKey of 1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol?
The InChIKey is LZORCQHRPNQSKM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-18-7-8-23(13-19(18)2)30-17-22(28)16-27-11-9-25(29,10-12-27)21-14-20-5-3-4-6-24(20)26-15-21/h3-8,13-15,22,28-29H,9-12,16-17H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol?
1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol has a molecular weight of 406.53 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol is sourced from PubChem (CID 70242410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).