(2S)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol

C21H35N3O2 — CID 26772403

IUPAC(2S)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESC[C@@H]1C[C@H](OC[C@@H](O)CN2CCN(c3ccccn3)CC2)CC(C)(C)C1
InChIInChI=1S/C21H35N3O2/c1-17-12-19(14-21(2,3)13-17)26-16-18(25)15-23-8-10-24(11-9-23)20-6-4-5-7-22-20/h4-7,17-19,25H,8-16H2,1-3H3/t17-,18+,19+/m1/s1
InChIKeyYVZCQTKERJQJPX-QYZOEREBSA-N
MW361.53 g/mol
LogP2.80
Rot. Bonds6

About (2S)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol

(2S)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (PubChem CID 26772403) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is (2S)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
PubChem CID26772403
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name(2S)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESC[C@@H]1C[C@H](OC[C@@H](O)CN2CCN(c3ccccn3)CC2)CC(C)(C)C1
InChIInChI=1S/C21H35N3O2/c1-17-12-19(14-21(2,3)13-17)26-16-18(25)15-23-8-10-24(11-9-23)20-6-4-5-7-22-20/h4-7,17-19,25H,8-16H2,1-3H3/t17-,18+,19+/m1/s1
InChIKeyYVZCQTKERJQJPX-QYZOEREBSA-N
XLogP2.80
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2892075
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493494
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 1201810
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 1325518
(2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 40592126
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride
CID 16807251
1-ethoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3774471
1-propan-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3863720
(2R)-1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 878689
(2S)-1-(4-phenylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 1220362
ethyl 4-[(2S)-2-hydroxy-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate
CID 7058801
1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol chloride
CID 53351867

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The IUPAC name of (2S)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (CID 26772403) is (2S)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.
What is the SMILES notation for (2S)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The canonical SMILES for (2S)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is C[C@@H]1C[C@H](OC[C@@H](O)CN2CCN(c3ccccn3)CC2)CC(C)(C)C1.
What is the InChIKey of (2S)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The InChIKey is YVZCQTKERJQJPX-QYZOEREBSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-17-12-19(14-21(2,3)13-17)26-16-18(25)15-23-8-10-24(11-9-23)20-6-4-5-7-22-20/h4-7,17-19,25H,8-16H2,1-3H3/t17-,18+,19+/m1/s1.
What are the key properties of (2S)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
(2S)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol has a molecular weight of 361.53 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is sourced from PubChem (CID 26772403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).