tert-butyl 4-ethyl-4-[3-[3-methyl-4-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C32H44N6O5 — CID 137216722

About tert-butyl 4-ethyl-4-[3-[3-methyl-4-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-ethyl-4-[3-[3-methyl-4-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 137216722) has the molecular formula C32H44N6O5 and a molecular weight of 592.74 g/mol. Its IUPAC name is tert-butyl 4-ethyl-4-[3-[3-methyl-4-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-ethyl-4-[3-[3-methyl-4-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 137216722
• Molecular Formula: C32H44N6O5
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.34
• IUPAC Name: tert-butyl 4-ethyl-4-[3-[3-methyl-4-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: CCC1(n2nc(Nc3ccc(C(=O)N4CCCO[C@H](C)C4)c(C)c3)c3c(=O)[nH]ccc32)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C32H44N6O5/c1-7-32(12-16-36(17-13-32)30(41)43-31(4,5)6)38-25-11-14-33-28(39)26(25)27(35-38)34-23-9-10-24(21(2)19-23)29(40)37-15-8-18-42-22(3)20-37/h9-11,14,19,22H,7-8,12-13,15-18,20H2,1-6H3,(H,33,39)(H,34,35)/t22-/m1/s1
• InChIKey: WKNIADKWGSNCEG-JOCHJYFZSA-N
• XLogP: 5.16
• TPSA: 121.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-4-[3-[3-methyl-4-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-ethyl-4-[3-[3-methyl-4-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 137216722) is tert-butyl 4-ethyl-4-[3-[3-methyl-4-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-ethyl-4-[3-[3-methyl-4-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-ethyl-4-[3-[3-methyl-4-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is CCC1(n2nc(Nc3ccc(C(=O)N4CCCO[C@H](C)C4)c(C)c3)c3c(=O)[nH]ccc32)CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-ethyl-4-[3-[3-methyl-4-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is WKNIADKWGSNCEG-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H44N6O5/c1-7-32(12-16-36(17-13-32)30(41)43-31(4,5)6)38-25-11-14-33-28(39)26(25)27(35-38)34-23-9-10-24(21(2)19-23)29(40)37-15-8-18-42-22(3)20-37/h9-11,14,19,22H,7-8,12-13,15-18,20H2,1-6H3,(H,33,39)(H,34,35)/t22-/m1/s1.

What are the key properties of tert-butyl 4-ethyl-4-[3-[3-methyl-4-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-ethyl-4-[3-[3-methyl-4-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 592.74 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-ethyl-4-[3-[3-methyl-4-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137216722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).