tert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate

C28H44N6O6 — CID 66728670

IUPACtert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCC(Nc3cc(OCCN4CCCCC4)ncc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C28H44N6O6/c1-28(2,3)40-27(36)33-15-13-32(14-16-33)26(35)21-7-9-22(10-8-21)30-23-19-25(29-20-24(23)34(37)38)39-18-17-31-11-5-4-6-12-31/h19-22H,4-18H2,1-3H3,(H,29,30)
InChIKeyQUSHTBZKNQAISL-UHFFFAOYSA-N
MW560.70 g/mol
LogP3.90
Rot. Bonds8

About tert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate (PubChem CID 66728670) has the molecular formula C28H44N6O6 and a molecular weight of 560.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate
PubChem CID66728670
Molecular FormulaC28H44N6O6
Molecular Weight560.70 g/mol
Exact Mass560.33
IUPAC Nametert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCC(Nc3cc(OCCN4CCCCC4)ncc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C28H44N6O6/c1-28(2,3)40-27(36)33-15-13-32(14-16-33)26(35)21-7-9-22(10-8-21)30-23-19-25(29-20-24(23)34(37)38)39-18-17-31-11-5-4-6-12-31/h19-22H,4-18H2,1-3H3,(H,29,30)
InChIKeyQUSHTBZKNQAISL-UHFFFAOYSA-N
XLogP3.90
TPSA130.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 53.90
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'}

Analyze tert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(3-morpholin-4-ylpropoxy)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 86692820
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate
CID 169188280
methyl 4-[[5-amino-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexane-1-carboxylate
CID 66728866
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl (3R)-3-[2-chloro-6-nitro-3-(2-pyrrolidin-1-ylethoxy)anilino]azepane-1-carboxylate
CID 118224114
tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 157023735
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748
tert-butyl (3R)-3-[[1-[(2S)-2-methoxypropyl]-5-nitroindazol-6-yl]amino]azepane-1-carboxylate
CID 141387339
tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 75487542
tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
CID 175907285
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
tert-butyl 4-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 55490967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate (CID 66728670) is tert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C2CCC(Nc3cc(OCCN4CCCCC4)ncc3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate?
The InChIKey is QUSHTBZKNQAISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O6/c1-28(2,3)40-27(36)33-15-13-32(14-16-33)26(35)21-7-9-22(10-8-21)30-23-19-25(29-20-24(23)34(37)38)39-18-17-31-11-5-4-6-12-31/h19-22H,4-18H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate has a molecular weight of 560.70 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 66728670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).