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

C29H30N2O2 — CID 3061009

IUPAC4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one
SMILESO=c1cc(-c2ccccc2)c2ccc(OCCCN3CCC(c4ccccc4)CC3)cc2[nH]1
InChIInChI=1S/C29H30N2O2/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)
InChIKeyBBVUSLOUKXANDX-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.84
Rot. Bonds7

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

4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one (PubChem CID 3061009) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one
PubChem CID3061009
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one
SMILESO=c1cc(-c2ccccc2)c2ccc(OCCCN3CCC(c4ccccc4)CC3)cc2[nH]1
InChIInChI=1S/C29H30N2O2/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)
InChIKeyBBVUSLOUKXANDX-UHFFFAOYSA-N
XLogP5.84
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.84
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?
The IUPAC name of 4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one (CID 3061009) is 4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one.
What is the SMILES notation for 4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one?
The canonical SMILES for 4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one is 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?
The InChIKey is BBVUSLOUKXANDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/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).
What are the key properties of 4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one?
4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one has a molecular weight of 438.57 g/mol, XLogP of 5.84, 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 is sourced from PubChem (CID 3061009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).