tert-butyl 3-[[4-[5-[2-(1-ethoxycarbonyloxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate

C34H43N9O6 — CID 123659362

About tert-butyl 3-[[4-[5-[2-(1-ethoxycarbonyloxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[5-[2-(1-ethoxycarbonyloxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate (PubChem CID 123659362) has the molecular formula C34H43N9O6 and a molecular weight of 673.78 g/mol. Its IUPAC name is tert-butyl 3-[[4-[5-[2-(1-ethoxycarbonyloxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[5-[2-(1-ethoxycarbonyloxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
• PubChem CID: 123659362
• Molecular Formula: C34H43N9O6
• Molecular Weight: 673.78 g/mol
• Exact Mass: 673.33
• IUPAC Name: tert-butyl 3-[[4-[5-[2-(1-ethoxycarbonyloxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
• SMILES: CCOC(=O)OC(CC)n1nnc(-c2c(-c3ccc(C(=O)N(c4ncccc4C)C4CCCN(C(=O)OC(C)(C)C)C4)cc3)cnn2C)n1
• InChI: InChI=1S/C34H43N9O6/c1-8-27(48-33(46)47-9-2)43-38-29(37-39-43)28-26(20-36-40(28)7)23-14-16-24(17-15-23)31(44)42(30-22(3)12-10-18-35-30)25-13-11-19-41(21-25)32(45)49-34(4,5)6/h10,12,14-18,20,25,27H,8-9,11,13,19,21H2,1-7H3
• InChIKey: UUZQMAZGKQNGRX-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 159.69 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.78
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[5-[2-(1-ethoxycarbonyloxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[5-[2-(1-ethoxycarbonyloxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate (CID 123659362) is tert-butyl 3-[[4-[5-[2-(1-ethoxycarbonyloxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[5-[2-(1-ethoxycarbonyloxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[5-[2-(1-ethoxycarbonyloxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate is CCOC(=O)OC(CC)n1nnc(-c2c(-c3ccc(C(=O)N(c4ncccc4C)C4CCCN(C(=O)OC(C)(C)C)C4)cc3)cnn2C)n1.

What is the InChIKey of tert-butyl 3-[[4-[5-[2-(1-ethoxycarbonyloxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate?

The InChIKey is UUZQMAZGKQNGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N9O6/c1-8-27(48-33(46)47-9-2)43-38-29(37-39-43)28-26(20-36-40(28)7)23-14-16-24(17-15-23)31(44)42(30-22(3)12-10-18-35-30)25-13-11-19-41(21-25)32(45)49-34(4,5)6/h10,12,14-18,20,25,27H,8-9,11,13,19,21H2,1-7H3.

What are the key properties of tert-butyl 3-[[4-[5-[2-(1-ethoxycarbonyloxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate?

tert-butyl 3-[[4-[5-[2-(1-ethoxycarbonyloxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate has a molecular weight of 673.78 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[5-[2-(1-ethoxycarbonyloxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 123659362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).