tert-butyl N-[4-cyano-3-[[5-[(3-cyanophenyl)methoxy]-6-formyl-4-methyl-3-pyridinyl]methyl]phenyl]carbamate

C28H26N4O4 — CID 87528380

About tert-butyl N-[4-cyano-3-[[5-[(3-cyanophenyl)methoxy]-6-formyl-4-methyl-3-pyridinyl]methyl]phenyl]carbamate

tert-butyl N-[4-cyano-3-[[5-[(3-cyanophenyl)methoxy]-6-formyl-4-methyl-3-pyridinyl]methyl]phenyl]carbamate (PubChem CID 87528380) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is tert-butyl N-[4-cyano-3-[[5-[(3-cyanophenyl)methoxy]-6-formyl-4-methyl-3-pyridinyl]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-cyano-3-[[5-[(3-cyanophenyl)methoxy]-6-formyl-4-methyl-3-pyridinyl]methyl]phenyl]carbamate
• PubChem CID: 87528380
• Molecular Formula: C28H26N4O4
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.20
• IUPAC Name: tert-butyl N-[4-cyano-3-[[5-[(3-cyanophenyl)methoxy]-6-formyl-4-methyl-3-pyridinyl]methyl]phenyl]carbamate
• SMILES: Cc1c(Cc2cc(NC(=O)OC(C)(C)C)ccc2C#N)cnc(C=O)c1OCc1cccc(C#N)c1
• InChI: InChI=1S/C28H26N4O4/c1-18-23(11-22-12-24(9-8-21(22)14-30)32-27(34)36-28(2,3)4)15-31-25(16-33)26(18)35-17-20-7-5-6-19(10-20)13-29/h5-10,12,15-16H,11,17H2,1-4H3,(H,32,34)
• InChIKey: JLSPXMOEITZPBP-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 125.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-cyano-3-[[5-[(3-cyanophenyl)methoxy]-6-formyl-4-methyl-3-pyridinyl]methyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-cyano-3-[[5-[(3-cyanophenyl)methoxy]-6-formyl-4-methyl-3-pyridinyl]methyl]phenyl]carbamate (CID 87528380) is tert-butyl N-[4-cyano-3-[[5-[(3-cyanophenyl)methoxy]-6-formyl-4-methyl-3-pyridinyl]methyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-cyano-3-[[5-[(3-cyanophenyl)methoxy]-6-formyl-4-methyl-3-pyridinyl]methyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-cyano-3-[[5-[(3-cyanophenyl)methoxy]-6-formyl-4-methyl-3-pyridinyl]methyl]phenyl]carbamate is Cc1c(Cc2cc(NC(=O)OC(C)(C)C)ccc2C#N)cnc(C=O)c1OCc1cccc(C#N)c1.

What is the InChIKey of tert-butyl N-[4-cyano-3-[[5-[(3-cyanophenyl)methoxy]-6-formyl-4-methyl-3-pyridinyl]methyl]phenyl]carbamate?

The InChIKey is JLSPXMOEITZPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-18-23(11-22-12-24(9-8-21(22)14-30)32-27(34)36-28(2,3)4)15-31-25(16-33)26(18)35-17-20-7-5-6-19(10-20)13-29/h5-10,12,15-16H,11,17H2,1-4H3,(H,32,34).

What are the key properties of tert-butyl N-[4-cyano-3-[[5-[(3-cyanophenyl)methoxy]-6-formyl-4-methyl-3-pyridinyl]methyl]phenyl]carbamate?

tert-butyl N-[4-cyano-3-[[5-[(3-cyanophenyl)methoxy]-6-formyl-4-methyl-3-pyridinyl]methyl]phenyl]carbamate has a molecular weight of 482.54 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-cyano-3-[[5-[(3-cyanophenyl)methoxy]-6-formyl-4-methyl-3-pyridinyl]methyl]phenyl]carbamate is sourced from PubChem (CID 87528380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).