9-[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid

C24H33N5O5 — CID 172805725

IUPAC9-[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
SMILESCOc1cc2nn(C3CCC(N4CCC5(CCN(C(=O)O)CC5)CC4)CC3)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C24H33N5O5/c1-34-22-15-20-17(14-21(22)29(32)33)16-28(25-20)19-4-2-18(3-5-19)26-10-6-24(7-11-26)8-12-27(13-9-24)23(30)31/h14-16,18-19H,2-13H2,1H3,(H,30,31)
InChIKeyRMERDTPQFVJPIZ-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.29
Rot. Bonds4

About 9-[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid

9-[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid (PubChem CID 172805725) has the molecular formula C24H33N5O5 and a molecular weight of 471.56 g/mol. Its IUPAC name is 9-[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid.

Molecular Properties

Compound Name9-[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
PubChem CID172805725
Molecular FormulaC24H33N5O5
Molecular Weight471.56 g/mol
Exact Mass471.25
IUPAC Name9-[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
SMILESCOc1cc2nn(C3CCC(N4CCC5(CCN(C(=O)O)CC5)CC4)CC3)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C24H33N5O5/c1-34-22-15-20-17(14-21(22)29(32)33)16-28(25-20)19-4-2-18(3-5-19)26-10-6-24(7-11-26)8-12-27(13-9-24)23(30)31/h14-16,18-19H,2-13H2,1H3,(H,30,31)
InChIKeyRMERDTPQFVJPIZ-UHFFFAOYSA-N
XLogP4.29
TPSA113.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.29
H-Bond Donors ≤ 51
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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Related Compounds

[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]methanol
CID 162721663
2-(1,1-dihydroxythian-4-yl)-6-methoxy-5-nitroindazole
CID 137377624
3-(5-bromo-6-methoxyindazol-2-yl)azetidine-1-carboxylic acid
CID 170573068
9-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid
CID 175693102
methyl 2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-5-nitroindazole-6-carboxylate
CID 175973024
4-(6-ethenyl-5-nitroindazol-2-yl)cyclohexane-1-carboxylic acid
CID 176652685
tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate
CID 164853522
tert-butyl 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate
CID 170740910
4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid
CID 156749027
5-tert-butyl-9-(3-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 129094098
lithium;6-methoxy-2-(1-methyl-2-oxo-4-oxa-1-azaspiro[5.5]undecan-9-yl)indazole-5-carboxylic acid;hydroxide
CID 172739286
1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82367417

Frequently Asked Questions

What is the IUPAC name of 9-[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
The IUPAC name of 9-[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid (CID 172805725) is 9-[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid.
What is the SMILES notation for 9-[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
The canonical SMILES for 9-[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid is COc1cc2nn(C3CCC(N4CCC5(CCN(C(=O)O)CC5)CC4)CC3)cc2cc1[N+](=O)[O-].
What is the InChIKey of 9-[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
The InChIKey is RMERDTPQFVJPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5/c1-34-22-15-20-17(14-21(22)29(32)33)16-28(25-20)19-4-2-18(3-5-19)26-10-6-24(7-11-26)8-12-27(13-9-24)23(30)31/h14-16,18-19H,2-13H2,1H3,(H,30,31).
What are the key properties of 9-[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
9-[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid has a molecular weight of 471.56 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid is sourced from PubChem (CID 172805725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).