[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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Related Compounds

2-phenyl-3-[(4-phenylpiperidin-1-yl)methyl]quinoline
CID 23497657
2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid
CID 23497641
2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid
CID 23497681
3-[[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid
CID 69437039
methyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68968224
2-phenyl-6-[(4-phenylpiperidin-1-yl)methyl]pyridine
CID 19863623
methyl N-[[3-[[3-[acetyl(methyl)amino]pyrrolidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68971391
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
N-[3-[1-[5-(2-phenylbenzimidazol-1-yl)pentyl]piperidin-4-yl]phenyl]acetamide
CID 25115852
3-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 91513705
2-[3-[1-[3-[(4-phenylquinazolin-2-yl)amino]propyl]piperidin-4-yl]phenyl]acetamide
CID 90928861
1-(2-methylquinolin-4-yl)-3-[2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 10150609

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).