tert-butyl 4-[2-[[2-amino-3-(7-methyl-1H-indazol-5-yl)propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate

C33H46N8O4 — CID 129102042

About tert-butyl 4-[2-[[2-amino-3-(7-methyl-1H-indazol-5-yl)propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[2-amino-3-(7-methyl-1H-indazol-5-yl)propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate (PubChem CID 129102042) has the molecular formula C33H46N8O4 and a molecular weight of 618.78 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-amino-3-(7-methyl-1H-indazol-5-yl)propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[2-amino-3-(7-methyl-1H-indazol-5-yl)propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate
• PubChem CID: 129102042
• Molecular Formula: C33H46N8O4
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.36
• IUPAC Name: tert-butyl 4-[2-[[2-amino-3-(7-methyl-1H-indazol-5-yl)propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate
• SMILES: Cc1cc(CC(N)C(=O)NC(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
• InChI: InChI=1S/C33H46N8O4/c1-22-17-24(18-25-21-36-38-29(22)25)19-27(34)30(42)37-28(20-23-7-11-41(12-8-23)32(44)45-33(2,3)4)31(43)40-15-13-39(14-16-40)26-5-9-35-10-6-26/h5-6,9-10,17-18,21,23,27-28H,7-8,11-16,19-20,34H2,1-4H3,(H,36,38)(H,37,42)
• InChIKey: DMIRBWOWHSKKOF-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 149.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-amino-3-(7-methyl-1H-indazol-5-yl)propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[2-amino-3-(7-methyl-1H-indazol-5-yl)propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate (CID 129102042) is tert-butyl 4-[2-[[2-amino-3-(7-methyl-1H-indazol-5-yl)propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[2-amino-3-(7-methyl-1H-indazol-5-yl)propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[2-amino-3-(7-methyl-1H-indazol-5-yl)propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate is Cc1cc(CC(N)C(=O)NC(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12.

What is the InChIKey of tert-butyl 4-[2-[[2-amino-3-(7-methyl-1H-indazol-5-yl)propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate?

The InChIKey is DMIRBWOWHSKKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N8O4/c1-22-17-24(18-25-21-36-38-29(22)25)19-27(34)30(42)37-28(20-23-7-11-41(12-8-23)32(44)45-33(2,3)4)31(43)40-15-13-39(14-16-40)26-5-9-35-10-6-26/h5-6,9-10,17-18,21,23,27-28H,7-8,11-16,19-20,34H2,1-4H3,(H,36,38)(H,37,42).

What are the key properties of tert-butyl 4-[2-[[2-amino-3-(7-methyl-1H-indazol-5-yl)propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[[2-amino-3-(7-methyl-1H-indazol-5-yl)propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate has a molecular weight of 618.78 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[2-amino-3-(7-methyl-1H-indazol-5-yl)propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 129102042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).