4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one;hydrochloride

C29H31ClN2O2 — CID 3061008

IUPAC4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2ccccc2)c2ccc(OCCCN3CCC(c4ccccc4)CC3)cc2[nH]1
InChIInChI=1S/C29H30N2O2.ClH/c32-29-21-27(24-10-5-2-6-11-24)26-13-12-25(20-28(26)30-29)33-19-7-16-31-17-14-23(15-18-31)22-8-3-1-4-9-22;/h1-6,8-13,20-21,23H,7,14-19H2,(H,30,32);1H
InChIKeyZIUFOCSWSPYALC-UHFFFAOYSA-N
MW475.03 g/mol
LogP6.27
Rot. Bonds7

About 4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one;hydrochloride

4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one;hydrochloride (PubChem CID 3061008) has the molecular formula C29H31ClN2O2 and a molecular weight of 475.03 g/mol. Its IUPAC name is 4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one;hydrochloride
PubChem CID3061008
Molecular FormulaC29H31ClN2O2
Molecular Weight475.03 g/mol
Exact Mass474.21
IUPAC Name4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2ccccc2)c2ccc(OCCCN3CCC(c4ccccc4)CC3)cc2[nH]1
InChIInChI=1S/C29H30N2O2.ClH/c32-29-21-27(24-10-5-2-6-11-24)26-13-12-25(20-28(26)30-29)33-19-7-16-31-17-14-23(15-18-31)22-8-3-1-4-9-22;/h1-6,8-13,20-21,23H,7,14-19H2,(H,30,32);1H
InChIKeyZIUFOCSWSPYALC-UHFFFAOYSA-N
XLogP6.27
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.03
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one;hydrochloride?
The IUPAC name of 4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one;hydrochloride (CID 3061008) is 4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for 4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for 4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one;hydrochloride is Cl.O=c1cc(-c2ccccc2)c2ccc(OCCCN3CCC(c4ccccc4)CC3)cc2[nH]1.
What is the InChIKey of 4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one;hydrochloride?
The InChIKey is ZIUFOCSWSPYALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2.ClH/c32-29-21-27(24-10-5-2-6-11-24)26-13-12-25(20-28(26)30-29)33-19-7-16-31-17-14-23(15-18-31)22-8-3-1-4-9-22;/h1-6,8-13,20-21,23H,7,14-19H2,(H,30,32);1H.
What are the key properties of 4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one;hydrochloride?
4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one;hydrochloride has a molecular weight of 475.03 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 3061008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).