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

C21H26N2O — CID 11290233

IUPAC1-[(3R,4R)-3-ethenyl-4-(3-quinolin-4-ylpropyl)piperidin-1-yl]ethanone
SMILESC=C[C@H]1CN(C(C)=O)CC[C@H]1CCCc1ccnc2ccccc12
InChIInChI=1S/C21H26N2O/c1-3-17-15-23(16(2)24)14-12-18(17)7-6-8-19-11-13-22-21-10-5-4-9-20(19)21/h3-5,9-11,13,17-18H,1,6-8,12,14-15H2,2H3/t17-,18+/m0/s1
InChIKeyWCADABAIXGAAAG-ZWKOTPCHSA-N
MW322.45 g/mol
LogP4.23
Rot. Bonds5

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

1-[(3R,4R)-3-ethenyl-4-(3-quinolin-4-ylpropyl)piperidin-1-yl]ethanone (PubChem CID 11290233) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[(3R,4R)-3-ethenyl-4-(3-quinolin-4-ylpropyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-ethenyl-4-(3-quinolin-4-ylpropyl)piperidin-1-yl]ethanone
PubChem CID11290233
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name1-[(3R,4R)-3-ethenyl-4-(3-quinolin-4-ylpropyl)piperidin-1-yl]ethanone
SMILESC=C[C@H]1CN(C(C)=O)CC[C@H]1CCCc1ccnc2ccccc12
InChIInChI=1S/C21H26N2O/c1-3-17-15-23(16(2)24)14-12-18(17)7-6-8-19-11-13-22-21-10-5-4-9-20(19)21/h3-5,9-11,13,17-18H,1,6-8,12,14-15H2,2H3/t17-,18+/m0/s1
InChIKeyWCADABAIXGAAAG-ZWKOTPCHSA-N
XLogP4.23
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-quinolin-4-ylpropyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4R)-3-ethenyl-4-(3-quinolin-4-ylpropyl)piperidin-1-yl]ethanone (CID 11290233) is 1-[(3R,4R)-3-ethenyl-4-(3-quinolin-4-ylpropyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-ethenyl-4-(3-quinolin-4-ylpropyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4R)-3-ethenyl-4-(3-quinolin-4-ylpropyl)piperidin-1-yl]ethanone is C=C[C@H]1CN(C(C)=O)CC[C@H]1CCCc1ccnc2ccccc12.
What is the InChIKey of 1-[(3R,4R)-3-ethenyl-4-(3-quinolin-4-ylpropyl)piperidin-1-yl]ethanone?
The InChIKey is WCADABAIXGAAAG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H26N2O/c1-3-17-15-23(16(2)24)14-12-18(17)7-6-8-19-11-13-22-21-10-5-4-9-20(19)21/h3-5,9-11,13,17-18H,1,6-8,12,14-15H2,2H3/t17-,18+/m0/s1.
What are the key properties of 1-[(3R,4R)-3-ethenyl-4-(3-quinolin-4-ylpropyl)piperidin-1-yl]ethanone?
1-[(3R,4R)-3-ethenyl-4-(3-quinolin-4-ylpropyl)piperidin-1-yl]ethanone has a molecular weight of 322.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-ethenyl-4-(3-quinolin-4-ylpropyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 11290233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).