6-[3-(4-phenylpiperidin-1-yl)propanoyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride

C26H31ClN2O2 — CID 13120830

IUPAC6-[3-(4-phenylpiperidin-1-yl)propanoyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride
SMILESC=CCN1C(=O)CCc2cc(C(=O)CCN3CCC(c4ccccc4)CC3)ccc21.Cl
InChIInChI=1S/C26H30N2O2.ClH/c1-2-15-28-24-10-8-23(19-22(24)9-11-26(28)30)25(29)14-18-27-16-12-21(13-17-27)20-6-4-3-5-7-20;/h2-8,10,19,21H,1,9,11-18H2;1H
InChIKeyVWMJCLOQJABIME-UHFFFAOYSA-N
MW439.00 g/mol
LogP5.03
Rot. Bonds7

About 6-[3-(4-phenylpiperidin-1-yl)propanoyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride

6-[3-(4-phenylpiperidin-1-yl)propanoyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride (PubChem CID 13120830) has the molecular formula C26H31ClN2O2 and a molecular weight of 439.00 g/mol. Its IUPAC name is 6-[3-(4-phenylpiperidin-1-yl)propanoyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride.

Molecular Properties

Compound Name6-[3-(4-phenylpiperidin-1-yl)propanoyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride
PubChem CID13120830
Molecular FormulaC26H31ClN2O2
Molecular Weight439.00 g/mol
Exact Mass438.21
IUPAC Name6-[3-(4-phenylpiperidin-1-yl)propanoyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride
SMILESC=CCN1C(=O)CCc2cc(C(=O)CCN3CCC(c4ccccc4)CC3)ccc21.Cl
InChIInChI=1S/C26H30N2O2.ClH/c1-2-15-28-24-10-8-23(19-22(24)9-11-26(28)30)25(29)14-18-27-16-12-21(13-17-27)20-6-4-3-5-7-20;/h2-8,10,19,21H,1,9,11-18H2;1H
InChIKeyVWMJCLOQJABIME-UHFFFAOYSA-N
XLogP5.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.00
LogP ≤ 55.03
H-Bond Donors ≤ 50
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 6-[3-(4-phenylpiperidin-1-yl)propanoyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride?
The IUPAC name of 6-[3-(4-phenylpiperidin-1-yl)propanoyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride (CID 13120830) is 6-[3-(4-phenylpiperidin-1-yl)propanoyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride.
What is the SMILES notation for 6-[3-(4-phenylpiperidin-1-yl)propanoyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride?
The canonical SMILES for 6-[3-(4-phenylpiperidin-1-yl)propanoyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride is C=CCN1C(=O)CCc2cc(C(=O)CCN3CCC(c4ccccc4)CC3)ccc21.Cl.
What is the InChIKey of 6-[3-(4-phenylpiperidin-1-yl)propanoyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride?
The InChIKey is VWMJCLOQJABIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2.ClH/c1-2-15-28-24-10-8-23(19-22(24)9-11-26(28)30)25(29)14-18-27-16-12-21(13-17-27)20-6-4-3-5-7-20;/h2-8,10,19,21H,1,9,11-18H2;1H.
What are the key properties of 6-[3-(4-phenylpiperidin-1-yl)propanoyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride?
6-[3-(4-phenylpiperidin-1-yl)propanoyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride has a molecular weight of 439.00 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-phenylpiperidin-1-yl)propanoyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride is sourced from PubChem (CID 13120830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).