6-amino-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid

C22H22N6O3 — CID 3012842

IUPAC6-amino-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4nc5ccccc5[nH]4)CC3)cc21
InChIInChI=1S/C22H22N6O3/c1-26-12-14(21(30)31)20(29)13-10-15(23)19(11-18(13)26)27-6-8-28(9-7-27)22-24-16-4-2-3-5-17(16)25-22/h2-5,10-12H,6-9,23H2,1H3,(H,24,25)(H,30,31)
InChIKeyVGPZMODVMFEFRZ-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.02
Rot. Bonds3

About 6-amino-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid

6-amino-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 3012842) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 6-amino-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid
PubChem CID3012842
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name6-amino-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4nc5ccccc5[nH]4)CC3)cc21
InChIInChI=1S/C22H22N6O3/c1-26-12-14(21(30)31)20(29)13-10-15(23)19(11-18(13)26)27-6-8-28(9-7-27)22-24-16-4-2-3-5-17(16)25-22/h2-5,10-12H,6-9,23H2,1H3,(H,24,25)(H,30,31)
InChIKeyVGPZMODVMFEFRZ-UHFFFAOYSA-N
XLogP2.02
TPSA120.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-amino-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-{2-[(6-Amino-8-Oxo-7,8-Dihydro-1h-Imidazo[4,5-G]quinazolin-2-Yl)amino]ethyl}benzoic Acid
CID 135566934
6-Amino-2-({2-[4-(2-Hydroxyethyl)phenyl]ethyl}amino)-1,7-Dihydro-8h-Imidazo[4,5-G]quinazolin-8-One
CID 135567189
3-(6-amino-1H-benzimidazol-2-yl)-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 44254055
3-(1H-Benzimidazol-2-yl)-1-ethyl-6-fluoro-7-(1-piperazinyl)-4(1H)-quinolinone
CID 44255038
6-Amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-tert-butyl-4-oxo-quinoline-3-carboxylic acid
CID 49776907
1-[[4-(Benzimidazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46233061
2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-3H-benzimidazole-5-carboxylic acid
CID 118561146
6-Amino-1-tert-butyl-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 481123
3-(6-amino-1H-benzimidazol-2-yl)-1-ethyl-6-fluoro-7-piperazin-1-ylquinolin-4-one
CID 44254054
2-(4-hydroxyphenyl)-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxylic acid
CID 137645011
9-Cyclopropyl-4-fluoro-6-oxo-6,9-dihydro-1h-imidazo[4,5-h]quinoline-7-carboxylic
CID 129837588
9-Cyclopropyl-2-(4-fluorophenyl)-4-fluoro-6-oxo-6,9-dihydro-1h-imidazo [4,5-h]quinoline-7-carboxylic acid
CID 129837598

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-amino-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid (CID 3012842) is 6-amino-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-amino-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-amino-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid is Cn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4nc5ccccc5[nH]4)CC3)cc21.
What is the InChIKey of 6-amino-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is VGPZMODVMFEFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-26-12-14(21(30)31)20(29)13-10-15(23)19(11-18(13)26)27-6-8-28(9-7-27)22-24-16-4-2-3-5-17(16)25-22/h2-5,10-12H,6-9,23H2,1H3,(H,24,25)(H,30,31).
What are the key properties of 6-amino-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid?
6-amino-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 418.46 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 3012842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).