3-methyl-5-nitro-2-(4-piperazin-1-yl-1-bicyclo[2.2.2]octanyl)indazole-6-carboxylic acid

C21H27N5O4 — CID 176657170

IUPAC3-methyl-5-nitro-2-(4-piperazin-1-yl-1-bicyclo[2.2.2]octanyl)indazole-6-carboxylic acid
SMILESCc1c2cc([N+](=O)[O-])c(C(=O)O)cc2nn1C12CCC(N3CCNCC3)(CC1)CC2
InChIInChI=1S/C21H27N5O4/c1-14-15-13-18(26(29)30)16(19(27)28)12-17(15)23-25(14)21-5-2-20(3-6-21,4-7-21)24-10-8-22-9-11-24/h12-13,22H,2-11H2,1H3,(H,27,28)
InChIKeyJWGNVODVXGMLPB-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.66
Rot. Bonds4

About 3-methyl-5-nitro-2-(4-piperazin-1-yl-1-bicyclo[2.2.2]octanyl)indazole-6-carboxylic acid

3-methyl-5-nitro-2-(4-piperazin-1-yl-1-bicyclo[2.2.2]octanyl)indazole-6-carboxylic acid (PubChem CID 176657170) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-methyl-5-nitro-2-(4-piperazin-1-yl-1-bicyclo[2.2.2]octanyl)indazole-6-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-nitro-2-(4-piperazin-1-yl-1-bicyclo[2.2.2]octanyl)indazole-6-carboxylic acid
PubChem CID176657170
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name3-methyl-5-nitro-2-(4-piperazin-1-yl-1-bicyclo[2.2.2]octanyl)indazole-6-carboxylic acid
SMILESCc1c2cc([N+](=O)[O-])c(C(=O)O)cc2nn1C12CCC(N3CCNCC3)(CC1)CC2
InChIInChI=1S/C21H27N5O4/c1-14-15-13-18(26(29)30)16(19(27)28)12-17(15)23-25(14)21-5-2-20(3-6-21,4-7-21)24-10-8-22-9-11-24/h12-13,22H,2-11H2,1H3,(H,27,28)
InChIKeyJWGNVODVXGMLPB-UHFFFAOYSA-N
XLogP2.66
TPSA113.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-2-(4-piperazin-1-yl-1-bicyclo[2.2.2]octanyl)indazole-6-carboxylic acid?
The IUPAC name of 3-methyl-5-nitro-2-(4-piperazin-1-yl-1-bicyclo[2.2.2]octanyl)indazole-6-carboxylic acid (CID 176657170) is 3-methyl-5-nitro-2-(4-piperazin-1-yl-1-bicyclo[2.2.2]octanyl)indazole-6-carboxylic acid.
What is the SMILES notation for 3-methyl-5-nitro-2-(4-piperazin-1-yl-1-bicyclo[2.2.2]octanyl)indazole-6-carboxylic acid?
The canonical SMILES for 3-methyl-5-nitro-2-(4-piperazin-1-yl-1-bicyclo[2.2.2]octanyl)indazole-6-carboxylic acid is Cc1c2cc([N+](=O)[O-])c(C(=O)O)cc2nn1C12CCC(N3CCNCC3)(CC1)CC2.
What is the InChIKey of 3-methyl-5-nitro-2-(4-piperazin-1-yl-1-bicyclo[2.2.2]octanyl)indazole-6-carboxylic acid?
The InChIKey is JWGNVODVXGMLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-14-15-13-18(26(29)30)16(19(27)28)12-17(15)23-25(14)21-5-2-20(3-6-21,4-7-21)24-10-8-22-9-11-24/h12-13,22H,2-11H2,1H3,(H,27,28).
What are the key properties of 3-methyl-5-nitro-2-(4-piperazin-1-yl-1-bicyclo[2.2.2]octanyl)indazole-6-carboxylic acid?
3-methyl-5-nitro-2-(4-piperazin-1-yl-1-bicyclo[2.2.2]octanyl)indazole-6-carboxylic acid has a molecular weight of 413.48 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-2-(4-piperazin-1-yl-1-bicyclo[2.2.2]octanyl)indazole-6-carboxylic acid is sourced from PubChem (CID 176657170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).