2-nitro-5-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid

C26H26N4O5S — CID 86579866

IUPAC2-nitro-5-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid
SMILESO=C(O)c1c(=O)c2cc(N3CCC(N4CCCCC4)CC3)c([N+](=O)[O-])cc2n2c1sc1ccccc12
InChIInChI=1S/C26H26N4O5S/c31-24-17-14-20(28-12-8-16(9-13-28)27-10-4-1-5-11-27)21(30(34)35)15-19(17)29-18-6-2-3-7-22(18)36-25(29)23(24)26(32)33/h2-3,6-7,14-16H,1,4-5,8-13H2,(H,32,33)
InChIKeyAFMBXFCTUWRNGK-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.73
Rot. Bonds4

About 2-nitro-5-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid

2-nitro-5-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid (PubChem CID 86579866) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-nitro-5-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-nitro-5-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid
PubChem CID86579866
Molecular FormulaC26H26N4O5S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC Name2-nitro-5-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid
SMILESO=C(O)c1c(=O)c2cc(N3CCC(N4CCCCC4)CC3)c([N+](=O)[O-])cc2n2c1sc1ccccc12
InChIInChI=1S/C26H26N4O5S/c31-24-17-14-20(28-12-8-16(9-13-28)27-10-4-1-5-11-27)21(30(34)35)15-19(17)29-18-6-2-3-7-22(18)36-25(29)23(24)26(32)33/h2-3,6-7,14-16H,1,4-5,8-13H2,(H,32,33)
InChIKeyAFMBXFCTUWRNGK-UHFFFAOYSA-N
XLogP4.73
TPSA108.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-4-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 86574320
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
CID 177147325
2-methyl-8-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline
CID 133436763
2-nitro-3-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 90422672
6-[4-(6-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 86574756
7-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 10092266
2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
CID 66736354
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
CID 63175015
1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid
CID 120963881
(3-chloro-1-benzothiophen-2-yl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2968044
1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine
CID 59452871
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid?
The IUPAC name of 2-nitro-5-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid (CID 86579866) is 2-nitro-5-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid.
What is the SMILES notation for 2-nitro-5-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid?
The canonical SMILES for 2-nitro-5-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid is O=C(O)c1c(=O)c2cc(N3CCC(N4CCCCC4)CC3)c([N+](=O)[O-])cc2n2c1sc1ccccc12.
What is the InChIKey of 2-nitro-5-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid?
The InChIKey is AFMBXFCTUWRNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S/c31-24-17-14-20(28-12-8-16(9-13-28)27-10-4-1-5-11-27)21(30(34)35)15-19(17)29-18-6-2-3-7-22(18)36-25(29)23(24)26(32)33/h2-3,6-7,14-16H,1,4-5,8-13H2,(H,32,33).
What are the key properties of 2-nitro-5-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid?
2-nitro-5-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid has a molecular weight of 506.58 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid is sourced from PubChem (CID 86579866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).