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

C21H20BrN3O3 — CID 70688263

IUPAC1-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCN(c3ccc(Br)cc3)CC2)c2ccccn2c1=O
InChIInChI=1S/C21H20BrN3O3/c22-16-4-6-17(7-5-16)24-11-9-23(10-12-24)14-15-13-18(21(27)28)20(26)25-8-2-1-3-19(15)25/h1-8,13H,9-12,14H2,(H,27,28)
InChIKeyOVCSQIAOKIOEKZ-UHFFFAOYSA-N
MW442.31 g/mol
LogP3.08
Rot. Bonds4

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

1-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 70688263) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is 1-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID70688263
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name1-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCN(c3ccc(Br)cc3)CC2)c2ccccn2c1=O
InChIInChI=1S/C21H20BrN3O3/c22-16-4-6-17(7-5-16)24-11-9-23(10-12-24)14-15-13-18(21(27)28)20(26)25-8-2-1-3-19(15)25/h1-8,13H,9-12,14H2,(H,27,28)
InChIKeyOVCSQIAOKIOEKZ-UHFFFAOYSA-N
XLogP3.08
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (CID 70688263) is 1-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is O=C(O)c1cc(CN2CCN(c3ccc(Br)cc3)CC2)c2ccccn2c1=O.
What is the InChIKey of 1-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is OVCSQIAOKIOEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c22-16-4-6-17(7-5-16)24-11-9-23(10-12-24)14-15-13-18(21(27)28)20(26)25-8-2-1-3-19(15)25/h1-8,13H,9-12,14H2,(H,27,28).
What are the key properties of 1-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 442.31 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 70688263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).