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

C22H21BrN2O3 — CID 53321534

IUPAC1-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCC(c3ccc(Br)cc3)CC2)c2ccccn2c1=O
InChIInChI=1S/C22H21BrN2O3/c23-18-6-4-15(5-7-18)16-8-11-24(12-9-16)14-17-13-19(22(27)28)21(26)25-10-2-1-3-20(17)25/h1-7,10,13,16H,8-9,11-12,14H2,(H,27,28)
InChIKeyDPOTYIAAYXMOHS-UHFFFAOYSA-N
MW441.33 g/mol
LogP4.14
Rot. Bonds4

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

1-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 53321534) has the molecular formula C22H21BrN2O3 and a molecular weight of 441.33 g/mol. Its IUPAC name is 1-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID53321534
Molecular FormulaC22H21BrN2O3
Molecular Weight441.33 g/mol
Exact Mass440.07
IUPAC Name1-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCC(c3ccc(Br)cc3)CC2)c2ccccn2c1=O
InChIInChI=1S/C22H21BrN2O3/c23-18-6-4-15(5-7-18)16-8-11-24(12-9-16)14-17-13-19(22(27)28)21(26)25-10-2-1-3-20(17)25/h1-7,10,13,16H,8-9,11-12,14H2,(H,27,28)
InChIKeyDPOTYIAAYXMOHS-UHFFFAOYSA-N
XLogP4.14
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (CID 53321534) is 1-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is O=C(O)c1cc(CN2CCC(c3ccc(Br)cc3)CC2)c2ccccn2c1=O.
What is the InChIKey of 1-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is DPOTYIAAYXMOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O3/c23-18-6-4-15(5-7-18)16-8-11-24(12-9-16)14-17-13-19(22(27)28)21(26)25-10-2-1-3-20(17)25/h1-7,10,13,16H,8-9,11-12,14H2,(H,27,28).
What are the key properties of 1-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 441.33 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 53321534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).