tert-butyl 4-[2-[[2-[(9-ethylcarbazol-3-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate

C31H38N6O3 — CID 138604587

About tert-butyl 4-[2-[[2-[(9-ethylcarbazol-3-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[2-[(9-ethylcarbazol-3-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 138604587) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-[(9-ethylcarbazol-3-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[2-[(9-ethylcarbazol-3-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate
• PubChem CID: 138604587
• Molecular Formula: C31H38N6O3
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.30
• IUPAC Name: tert-butyl 4-[2-[[2-[(9-ethylcarbazol-3-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate
• SMILES: CCn1c2ccccc2c2cc(Nc3ncccc3C(=O)NCCN3CCN(C(=O)OC(C)(C)C)CC3)ccc21
• InChI: InChI=1S/C31H38N6O3/c1-5-37-26-11-7-6-9-23(26)25-21-22(12-13-27(25)37)34-28-24(10-8-14-32-28)29(38)33-15-16-35-17-19-36(20-18-35)30(39)40-31(2,3)4/h6-14,21H,5,15-20H2,1-4H3,(H,32,34)(H,33,38)
• InChIKey: YSMNESKHNXGHFO-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-[(9-ethylcarbazol-3-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[2-[(9-ethylcarbazol-3-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate (CID 138604587) is tert-butyl 4-[2-[[2-[(9-ethylcarbazol-3-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[2-[(9-ethylcarbazol-3-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[2-[(9-ethylcarbazol-3-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate is CCn1c2ccccc2c2cc(Nc3ncccc3C(=O)NCCN3CCN(C(=O)OC(C)(C)C)CC3)ccc21.

What is the InChIKey of tert-butyl 4-[2-[[2-[(9-ethylcarbazol-3-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate?

The InChIKey is YSMNESKHNXGHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-5-37-26-11-7-6-9-23(26)25-21-22(12-13-27(25)37)34-28-24(10-8-14-32-28)29(38)33-15-16-35-17-19-36(20-18-35)30(39)40-31(2,3)4/h6-14,21H,5,15-20H2,1-4H3,(H,32,34)(H,33,38).

What are the key properties of tert-butyl 4-[2-[[2-[(9-ethylcarbazol-3-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[[2-[(9-ethylcarbazol-3-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 542.68 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[2-[(9-ethylcarbazol-3-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 138604587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).