1-[(3R,4R)-3-ethenyl-4-[(3R)-3-hydroxy-3-quinolin-4-ylpropyl]piperidin-1-yl]ethanone

C21H26N2O2 — CID 11198542

IUPAC1-[(3R,4R)-3-ethenyl-4-[(3R)-3-hydroxy-3-quinolin-4-ylpropyl]piperidin-1-yl]ethanone
SMILESC=C[C@H]1CN(C(C)=O)CC[C@H]1CC[C@@H](O)c1ccnc2ccccc12
InChIInChI=1S/C21H26N2O2/c1-3-16-14-23(15(2)24)13-11-17(16)8-9-21(25)19-10-12-22-20-7-5-4-6-18(19)20/h3-7,10,12,16-17,21,25H,1,8-9,11,13-14H2,2H3/t16-,17+,21+/m0/s1
InChIKeyMGPFTVVETKCWEH-CSODHUTKSA-N
MW338.45 g/mol
LogP3.72
Rot. Bonds5

About 1-[(3R,4R)-3-ethenyl-4-[(3R)-3-hydroxy-3-quinolin-4-ylpropyl]piperidin-1-yl]ethanone

1-[(3R,4R)-3-ethenyl-4-[(3R)-3-hydroxy-3-quinolin-4-ylpropyl]piperidin-1-yl]ethanone (PubChem CID 11198542) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[(3R,4R)-3-ethenyl-4-[(3R)-3-hydroxy-3-quinolin-4-ylpropyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-ethenyl-4-[(3R)-3-hydroxy-3-quinolin-4-ylpropyl]piperidin-1-yl]ethanone
PubChem CID11198542
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-[(3R,4R)-3-ethenyl-4-[(3R)-3-hydroxy-3-quinolin-4-ylpropyl]piperidin-1-yl]ethanone
SMILESC=C[C@H]1CN(C(C)=O)CC[C@H]1CC[C@@H](O)c1ccnc2ccccc12
InChIInChI=1S/C21H26N2O2/c1-3-16-14-23(15(2)24)13-11-17(16)8-9-21(25)19-10-12-22-20-7-5-4-6-18(19)20/h3-7,10,12,16-17,21,25H,1,8-9,11,13-14H2,2H3/t16-,17+,21+/m0/s1
InChIKeyMGPFTVVETKCWEH-CSODHUTKSA-N
XLogP3.72
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[(3R,4R)-3-ethenyl-4-[(3R)-3-hydroxy-3-quinolin-4-ylpropyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4R)-3-ethenyl-4-[(3R)-3-hydroxy-3-quinolin-4-ylpropyl]piperidin-1-yl]ethanone (CID 11198542) is 1-[(3R,4R)-3-ethenyl-4-[(3R)-3-hydroxy-3-quinolin-4-ylpropyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-ethenyl-4-[(3R)-3-hydroxy-3-quinolin-4-ylpropyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4R)-3-ethenyl-4-[(3R)-3-hydroxy-3-quinolin-4-ylpropyl]piperidin-1-yl]ethanone is C=C[C@H]1CN(C(C)=O)CC[C@H]1CC[C@@H](O)c1ccnc2ccccc12.
What is the InChIKey of 1-[(3R,4R)-3-ethenyl-4-[(3R)-3-hydroxy-3-quinolin-4-ylpropyl]piperidin-1-yl]ethanone?
The InChIKey is MGPFTVVETKCWEH-CSODHUTKSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-3-16-14-23(15(2)24)13-11-17(16)8-9-21(25)19-10-12-22-20-7-5-4-6-18(19)20/h3-7,10,12,16-17,21,25H,1,8-9,11,13-14H2,2H3/t16-,17+,21+/m0/s1.
What are the key properties of 1-[(3R,4R)-3-ethenyl-4-[(3R)-3-hydroxy-3-quinolin-4-ylpropyl]piperidin-1-yl]ethanone?
1-[(3R,4R)-3-ethenyl-4-[(3R)-3-hydroxy-3-quinolin-4-ylpropyl]piperidin-1-yl]ethanone has a molecular weight of 338.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-ethenyl-4-[(3R)-3-hydroxy-3-quinolin-4-ylpropyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 11198542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).