methyl 2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-5-nitroindazole-6-carboxylate

C21H29N5O5 — CID 175973024

IUPACmethyl 2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-5-nitroindazole-6-carboxylate
SMILESCOC[C@H]1CN(C2CCC(n3cc4cc([N+](=O)[O-])c(C(=O)OC)cc4n3)CC2)CCN1
InChIInChI=1S/C21H29N5O5/c1-30-13-15-12-24(8-7-22-15)16-3-5-17(6-4-16)25-11-14-9-20(26(28)29)18(21(27)31-2)10-19(14)23-25/h9-11,15-17,22H,3-8,12-13H2,1-2H3/t15-,16?,17?/m1/s1
InChIKeyARCRBBZTEBGFGQ-KLAILNCOSA-N
MW431.49 g/mol
LogP2.13
Rot. Bonds6

About methyl 2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-5-nitroindazole-6-carboxylate

methyl 2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-5-nitroindazole-6-carboxylate (PubChem CID 175973024) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl 2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-5-nitroindazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-5-nitroindazole-6-carboxylate
PubChem CID175973024
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Namemethyl 2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-5-nitroindazole-6-carboxylate
SMILESCOC[C@H]1CN(C2CCC(n3cc4cc([N+](=O)[O-])c(C(=O)OC)cc4n3)CC2)CCN1
InChIInChI=1S/C21H29N5O5/c1-30-13-15-12-24(8-7-22-15)16-3-5-17(6-4-16)25-11-14-9-20(26(28)29)18(21(27)31-2)10-19(14)23-25/h9-11,15-17,22H,3-8,12-13H2,1-2H3/t15-,16?,17?/m1/s1
InChIKeyARCRBBZTEBGFGQ-KLAILNCOSA-N
XLogP2.13
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

methyl 5-nitro-2-(3-piperazin-1-yl-1-bicyclo[1.1.1]pentanyl)indazole-6-carboxylate
CID 175973059
9-[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 172805725
[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]methanol
CID 162721663
methyl 2-[4-(hydroxymethyl)phenyl]-5-nitroindazole-6-carboxylate
CID 155438779
methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate
CID 90291552
4-(6-ethenyl-5-nitroindazol-2-yl)cyclohexane-1-carboxylic acid
CID 176652685
methyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate
CID 56788013
methyl 6-[(4-methoxyphenyl)methoxy]-2-(oxan-4-yl)indazole-5-carboxylate
CID 155438450
methyl 2-cyclopentylindazole-6-carboxylate
CID 54059647
methyl 2-(oxan-4-yl)indazole-6-carboxylate
CID 137377490
methyl 5-[(8,8-difluoro-6,7-dihydro-5H-quinoline-2-carbonyl)amino]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]indazole-6-carboxylate
CID 175973052
methyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitrobenzoate
CID 7123098

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-5-nitroindazole-6-carboxylate?
The IUPAC name of methyl 2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-5-nitroindazole-6-carboxylate (CID 175973024) is methyl 2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-5-nitroindazole-6-carboxylate.
What is the SMILES notation for methyl 2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-5-nitroindazole-6-carboxylate?
The canonical SMILES for methyl 2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-5-nitroindazole-6-carboxylate is COC[C@H]1CN(C2CCC(n3cc4cc([N+](=O)[O-])c(C(=O)OC)cc4n3)CC2)CCN1.
What is the InChIKey of methyl 2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-5-nitroindazole-6-carboxylate?
The InChIKey is ARCRBBZTEBGFGQ-KLAILNCOSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-30-13-15-12-24(8-7-22-15)16-3-5-17(6-4-16)25-11-14-9-20(26(28)29)18(21(27)31-2)10-19(14)23-25/h9-11,15-17,22H,3-8,12-13H2,1-2H3/t15-,16?,17?/m1/s1.
What are the key properties of methyl 2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-5-nitroindazole-6-carboxylate?
methyl 2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-5-nitroindazole-6-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]cyclohexyl]-5-nitroindazole-6-carboxylate is sourced from PubChem (CID 175973024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).