(2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol

C19H30NO2+ — CID 7375715

IUPAC(2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
SMILESC[C@@H]1C[C@H](C)C[NH+](C[C@H](O)COc2ccc3c(c2)CCC3)C1
InChIInChI=1S/C19H29NO2/c1-14-8-15(2)11-20(10-14)12-18(21)13-22-19-7-6-16-4-3-5-17(16)9-19/h6-7,9,14-15,18,21H,3-5,8,10-13H2,1-2H3/p+1/t14-,15+,18-/m0/s1
InChIKeyORQWJBOWUUFLIA-DAYGRLMNSA-O
MW304.45 g/mol
LogP1.48
Rot. Bonds5

About (2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol

(2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol (PubChem CID 7375715) has the molecular formula C19H30NO2+ and a molecular weight of 304.45 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
PubChem CID7375715
Molecular FormulaC19H30NO2+
Molecular Weight304.45 g/mol
Exact Mass304.23
IUPAC Name(2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
SMILESC[C@@H]1C[C@H](C)C[NH+](C[C@H](O)COc2ccc3c(c2)CCC3)C1
InChIInChI=1S/C19H29NO2/c1-14-8-15(2)11-20(10-14)12-18(21)13-22-19-7-6-16-4-3-5-17(16)9-19/h6-7,9,14-15,18,21H,3-5,8,10-13H2,1-2H3/p+1/t14-,15+,18-/m0/s1
InChIKeyORQWJBOWUUFLIA-DAYGRLMNSA-O
XLogP1.48
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol
CID 6945119
(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
CID 7058675
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 6945083
(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 7314452
1-(2,3-dihydro-1H-inden-5-yloxy)pentan-2-ol
CID 62041508
(2S)-1-(4-benzylpiperidin-1-ium-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
CID 7157642
(2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7058695
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 34065973
1-(2,3-dihydro-1H-inden-5-yloxy)-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 3412059
1-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pentan-2-ol
CID 62042802
1-(2,3-dihydro-1H-inden-5-yloxy)-3-(2-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 16798587
(2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[4-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629003

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol (CID 7375715) is (2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol is C[C@@H]1C[C@H](C)C[NH+](C[C@H](O)COc2ccc3c(c2)CCC3)C1.
What is the InChIKey of (2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The InChIKey is ORQWJBOWUUFLIA-DAYGRLMNSA-O. The full InChI is InChI=1S/C19H29NO2/c1-14-8-15(2)11-20(10-14)12-18(21)13-22-19-7-6-16-4-3-5-17(16)9-19/h6-7,9,14-15,18,21H,3-5,8,10-13H2,1-2H3/p+1/t14-,15+,18-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
(2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol has a molecular weight of 304.45 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 7375715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).