tert-butyl 4-[3-carbamoyl-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate

C28H32N4O3 — CID 68714892

About tert-butyl 4-[3-carbamoyl-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[3-carbamoyl-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate (PubChem CID 68714892) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is tert-butyl 4-[3-carbamoyl-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-carbamoyl-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate
• PubChem CID: 68714892
• Molecular Formula: C28H32N4O3
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.25
• IUPAC Name: tert-butyl 4-[3-carbamoyl-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2[nH]c(-c3ccnc(C=Cc4ccccc4)c3)cc2C(N)=O)CC1
• InChI: InChI=1S/C28H32N4O3/c1-28(2,3)35-27(34)32-15-12-20(13-16-32)25-23(26(29)33)18-24(31-25)21-11-14-30-22(17-21)10-9-19-7-5-4-6-8-19/h4-11,14,17-18,20,31H,12-13,15-16H2,1-3H3,(H2,29,33)
• InChIKey: IQLPZUYVHQQRIL-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 101.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-carbamoyl-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-carbamoyl-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate (CID 68714892) is tert-butyl 4-[3-carbamoyl-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-carbamoyl-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-carbamoyl-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2[nH]c(-c3ccnc(C=Cc4ccccc4)c3)cc2C(N)=O)CC1.

What is the InChIKey of tert-butyl 4-[3-carbamoyl-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate?

The InChIKey is IQLPZUYVHQQRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-28(2,3)35-27(34)32-15-12-20(13-16-32)25-23(26(29)33)18-24(31-25)21-11-14-30-22(17-21)10-9-19-7-5-4-6-8-19/h4-11,14,17-18,20,31H,12-13,15-16H2,1-3H3,(H2,29,33).

What are the key properties of tert-butyl 4-[3-carbamoyl-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-carbamoyl-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-carbamoyl-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 68714892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).