tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)amino]-6-nitroindazole-1-carboxylate

C24H35N5O6 — CID 57444044

IUPACtert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)amino]-6-nitroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(CCN1CCCCC1)c1nn(C(=O)OC(C)(C)C)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C24H35N5O6/c1-23(2,3)34-21(30)27(15-14-26-12-8-7-9-13-26)20-18-11-10-17(29(32)33)16-19(18)28(25-20)22(31)35-24(4,5)6/h10-11,16H,7-9,12-15H2,1-6H3
InChIKeyRBIYITFOVGHGHA-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.96
Rot. Bonds5

About tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)amino]-6-nitroindazole-1-carboxylate

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)amino]-6-nitroindazole-1-carboxylate (PubChem CID 57444044) has the molecular formula C24H35N5O6 and a molecular weight of 489.57 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)amino]-6-nitroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)amino]-6-nitroindazole-1-carboxylate
PubChem CID57444044
Molecular FormulaC24H35N5O6
Molecular Weight489.57 g/mol
Exact Mass489.26
IUPAC Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)amino]-6-nitroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(CCN1CCCCC1)c1nn(C(=O)OC(C)(C)C)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C24H35N5O6/c1-23(2,3)34-21(30)27(15-14-26-12-8-7-9-13-26)20-18-11-10-17(29(32)33)16-19(18)28(25-20)22(31)35-24(4,5)6/h10-11,16H,7-9,12-15H2,1-6H3
InChIKeyRBIYITFOVGHGHA-UHFFFAOYSA-N
XLogP4.96
TPSA120.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.96
H-Bond Donors ≤ 50
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'}

Analyze tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)amino]-6-nitroindazole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-chloro-6-nitroindazole-1-carboxylate
CID 18373242
tert-butyl 6-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)indazole-1-carboxylate
CID 165381988
tert-butyl 6-amino-3-(piperidin-1-ylmethyl)indazole-1-carboxylate
CID 76846195
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate
CID 58504780
tert-butyl 5-nitroindazole-1-carboxylate
CID 11499917
tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
CID 172578298
tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
CID 141284762
tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane
CID 143884589
tert-butyl 3-(dimethylcarbamoyl)-6-nitroindole-1-carboxylate
CID 59335002
2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63207742
3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole
CID 45381225
tert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate
CID 86708640

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)amino]-6-nitroindazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)amino]-6-nitroindazole-1-carboxylate (CID 57444044) is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)amino]-6-nitroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)amino]-6-nitroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)amino]-6-nitroindazole-1-carboxylate is CC(C)(C)OC(=O)N(CCN1CCCCC1)c1nn(C(=O)OC(C)(C)C)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)amino]-6-nitroindazole-1-carboxylate?
The InChIKey is RBIYITFOVGHGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O6/c1-23(2,3)34-21(30)27(15-14-26-12-8-7-9-13-26)20-18-11-10-17(29(32)33)16-19(18)28(25-20)22(31)35-24(4,5)6/h10-11,16H,7-9,12-15H2,1-6H3.
What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)amino]-6-nitroindazole-1-carboxylate?
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)amino]-6-nitroindazole-1-carboxylate has a molecular weight of 489.57 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)amino]-6-nitroindazole-1-carboxylate is sourced from PubChem (CID 57444044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).