(2R,3S)-2-[(E)-3-(3,5-dimethylindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride

C17H25Cl2N3O — CID 153284041

IUPAC(2R,3S)-2-[(E)-3-(3,5-dimethylindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
SMILESCc1ccc2c(c1)c(C)nn2C/C=C/[C@H]1NCCC[C@@H]1O.Cl.Cl
InChIInChI=1S/C17H23N3O.2ClH/c1-12-7-8-16-14(11-12)13(2)19-20(16)10-4-5-15-17(21)6-3-9-18-15;;/h4-5,7-8,11,15,17-18,21H,3,6,9-10H2,1-2H3;2*1H/b5-4+;;/t15-,17+;;/m1../s1
InChIKeyAYNJMVVNDYXYSK-ICNYOAMWSA-N
MW358.31 g/mol
LogP3.17
Rot. Bonds3

About (2R,3S)-2-[(E)-3-(3,5-dimethylindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride

(2R,3S)-2-[(E)-3-(3,5-dimethylindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride (PubChem CID 153284041) has the molecular formula C17H25Cl2N3O and a molecular weight of 358.31 g/mol. Its IUPAC name is (2R,3S)-2-[(E)-3-(3,5-dimethylindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name(2R,3S)-2-[(E)-3-(3,5-dimethylindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
PubChem CID153284041
Molecular FormulaC17H25Cl2N3O
Molecular Weight358.31 g/mol
Exact Mass357.14
IUPAC Name(2R,3S)-2-[(E)-3-(3,5-dimethylindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
SMILESCc1ccc2c(c1)c(C)nn2C/C=C/[C@H]1NCCC[C@@H]1O.Cl.Cl
InChIInChI=1S/C17H23N3O.2ClH/c1-12-7-8-16-14(11-12)13(2)19-20(16)10-4-5-15-17(21)6-3-9-18-15;;/h4-5,7-8,11,15,17-18,21H,3,6,9-10H2,1-2H3;2*1H/b5-4+;;/t15-,17+;;/m1../s1
InChIKeyAYNJMVVNDYXYSK-ICNYOAMWSA-N
XLogP3.17
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(E)-3-(3,5-dimethylindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride?
The IUPAC name of (2R,3S)-2-[(E)-3-(3,5-dimethylindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride (CID 153284041) is (2R,3S)-2-[(E)-3-(3,5-dimethylindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride.
What is the SMILES notation for (2R,3S)-2-[(E)-3-(3,5-dimethylindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride?
The canonical SMILES for (2R,3S)-2-[(E)-3-(3,5-dimethylindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride is Cc1ccc2c(c1)c(C)nn2C/C=C/[C@H]1NCCC[C@@H]1O.Cl.Cl.
What is the InChIKey of (2R,3S)-2-[(E)-3-(3,5-dimethylindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride?
The InChIKey is AYNJMVVNDYXYSK-ICNYOAMWSA-N. The full InChI is InChI=1S/C17H23N3O.2ClH/c1-12-7-8-16-14(11-12)13(2)19-20(16)10-4-5-15-17(21)6-3-9-18-15;;/h4-5,7-8,11,15,17-18,21H,3,6,9-10H2,1-2H3;2*1H/b5-4+;;/t15-,17+;;/m1../s1.
What are the key properties of (2R,3S)-2-[(E)-3-(3,5-dimethylindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride?
(2R,3S)-2-[(E)-3-(3,5-dimethylindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride has a molecular weight of 358.31 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(E)-3-(3,5-dimethylindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride is sourced from PubChem (CID 153284041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).