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

C28H30N4O2 — CID 59292163

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

tert-butyl 4-[3-cyano-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate (PubChem CID 59292163) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is tert-butyl 4-[3-cyano-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-cyano-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate
• PubChem CID: 59292163
• Molecular Formula: C28H30N4O2
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.24
• IUPAC Name: tert-butyl 4-[3-cyano-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc2C#N)CC1
• InChI: InChI=1S/C28H30N4O2/c1-28(2,3)34-27(33)32-15-12-21(13-16-32)26-23(19-29)18-25(31-26)22-11-14-30-24(17-22)10-9-20-7-5-4-6-8-20/h4-11,14,17-18,21,31H,12-13,15-16H2,1-3H3/b10-9+
• InChIKey: IWFHWHDMMSANQW-MDZDMXLPSA-N
• XLogP: 6.23
• TPSA: 82.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[3-cyano-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate (CID 59292163) is tert-butyl 4-[3-cyano-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[3-cyano-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc2C#N)CC1.

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

The InChIKey is IWFHWHDMMSANQW-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-28(2,3)34-27(33)32-15-12-21(13-16-32)26-23(19-29)18-25(31-26)22-11-14-30-24(17-22)10-9-20-7-5-4-6-8-20/h4-11,14,17-18,21,31H,12-13,15-16H2,1-3H3/b10-9+.

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

tert-butyl 4-[3-cyano-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-cyano-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59292163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).