1-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid

C22H21ClN2O3 — CID 53318903

IUPAC1-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCC(c3cccc(Cl)c3)CC2)c2ccccn2c1=O
InChIInChI=1S/C22H21ClN2O3/c23-18-5-3-4-16(12-18)15-7-10-24(11-8-15)14-17-13-19(22(27)28)21(26)25-9-2-1-6-20(17)25/h1-6,9,12-13,15H,7-8,10-11,14H2,(H,27,28)
InChIKeyPTDROYCFCCJYPH-UHFFFAOYSA-N
MW396.87 g/mol
LogP4.03
Rot. Bonds4

About 1-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid

1-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 53318903) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is 1-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID53318903
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name1-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCC(c3cccc(Cl)c3)CC2)c2ccccn2c1=O
InChIInChI=1S/C22H21ClN2O3/c23-18-5-3-4-16(12-18)15-7-10-24(11-8-15)14-17-13-19(22(27)28)21(26)25-9-2-1-6-20(17)25/h1-6,9,12-13,15H,7-8,10-11,14H2,(H,27,28)
InChIKeyPTDROYCFCCJYPH-UHFFFAOYSA-N
XLogP4.03
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (CID 53318903) is 1-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is O=C(O)c1cc(CN2CCC(c3cccc(Cl)c3)CC2)c2ccccn2c1=O.
What is the InChIKey of 1-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is PTDROYCFCCJYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c23-18-5-3-4-16(12-18)15-7-10-24(11-8-15)14-17-13-19(22(27)28)21(26)25-9-2-1-6-20(17)25/h1-6,9,12-13,15H,7-8,10-11,14H2,(H,27,28).
What are the key properties of 1-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 396.87 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 53318903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).