[2-phenyl-3-[(4-phenylpiperidin-1-yl)methyl]quinolin-4-yl] acetate

C29H28N2O2 — CID 174440958

IUPAC[2-phenyl-3-[(4-phenylpiperidin-1-yl)methyl]quinolin-4-yl] acetate
SMILESCC(=O)Oc1c(CN2CCC(c3ccccc3)CC2)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C29H28N2O2/c1-21(32)33-29-25-14-8-9-15-27(25)30-28(24-12-6-3-7-13-24)26(29)20-31-18-16-23(17-19-31)22-10-4-2-5-11-22/h2-15,23H,16-20H2,1H3
InChIKeyOOLVZKZCIDFKHG-UHFFFAOYSA-N
MW436.56 g/mol
LogP6.21
Rot. Bonds5

About [2-phenyl-3-[(4-phenylpiperidin-1-yl)methyl]quinolin-4-yl] acetate

[2-phenyl-3-[(4-phenylpiperidin-1-yl)methyl]quinolin-4-yl] acetate (PubChem CID 174440958) has the molecular formula C29H28N2O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is [2-phenyl-3-[(4-phenylpiperidin-1-yl)methyl]quinolin-4-yl] acetate.

Molecular Properties

Compound Name[2-phenyl-3-[(4-phenylpiperidin-1-yl)methyl]quinolin-4-yl] acetate
PubChem CID174440958
Molecular FormulaC29H28N2O2
Molecular Weight436.56 g/mol
Exact Mass436.22
IUPAC Name[2-phenyl-3-[(4-phenylpiperidin-1-yl)methyl]quinolin-4-yl] acetate
SMILESCC(=O)Oc1c(CN2CCC(c3ccccc3)CC2)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C29H28N2O2/c1-21(32)33-29-25-14-8-9-15-27(25)30-28(24-12-6-3-7-13-24)26(29)20-31-18-16-23(17-19-31)22-10-4-2-5-11-22/h2-15,23H,16-20H2,1H3
InChIKeyOOLVZKZCIDFKHG-UHFFFAOYSA-N
XLogP6.21
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-phenyl-3-[(4-phenylpiperidin-1-yl)methyl]quinolin-4-yl] acetate?
The IUPAC name of [2-phenyl-3-[(4-phenylpiperidin-1-yl)methyl]quinolin-4-yl] acetate (CID 174440958) is [2-phenyl-3-[(4-phenylpiperidin-1-yl)methyl]quinolin-4-yl] acetate.
What is the SMILES notation for [2-phenyl-3-[(4-phenylpiperidin-1-yl)methyl]quinolin-4-yl] acetate?
The canonical SMILES for [2-phenyl-3-[(4-phenylpiperidin-1-yl)methyl]quinolin-4-yl] acetate is CC(=O)Oc1c(CN2CCC(c3ccccc3)CC2)c(-c2ccccc2)nc2ccccc12.
What is the InChIKey of [2-phenyl-3-[(4-phenylpiperidin-1-yl)methyl]quinolin-4-yl] acetate?
The InChIKey is OOLVZKZCIDFKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O2/c1-21(32)33-29-25-14-8-9-15-27(25)30-28(24-12-6-3-7-13-24)26(29)20-31-18-16-23(17-19-31)22-10-4-2-5-11-22/h2-15,23H,16-20H2,1H3.
What are the key properties of [2-phenyl-3-[(4-phenylpiperidin-1-yl)methyl]quinolin-4-yl] acetate?
[2-phenyl-3-[(4-phenylpiperidin-1-yl)methyl]quinolin-4-yl] acetate has a molecular weight of 436.56 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-3-[(4-phenylpiperidin-1-yl)methyl]quinolin-4-yl] acetate is sourced from PubChem (CID 174440958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).