tert-butyl N-[[4-[5-[N-(1-aminoethylidene)carbamimidoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate

C29H30N6O2 — CID 91226793

About tert-butyl N-[[4-[5-[N-(1-aminoethylidene)carbamimidoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate

tert-butyl N-[[4-[5-[N-(1-aminoethylidene)carbamimidoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate (PubChem CID 91226793) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-[N-(1-aminoethylidene)carbamimidoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[5-[N-(1-aminoethylidene)carbamimidoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate
• PubChem CID: 91226793
• Molecular Formula: C29H30N6O2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.24
• IUPAC Name: tert-butyl N-[[4-[5-[N-(1-aminoethylidene)carbamimidoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate
• SMILES: [H]/N=C(\N=C(/C)N)c1nccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)c(-c3ccccc3)cc12
• InChI: InChI=1S/C29H30N6O2/c1-18(30)34-27(31)26-23-16-22(20-8-6-5-7-9-20)25(35-24(23)14-15-32-26)21-12-10-19(11-13-21)17-33-28(36)37-29(2,3)4/h5-16H,17H2,1-4H3,(H,33,36)(H3,30,31,34)
• InChIKey: QONZGSHFSGGOLX-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 126.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-[N-(1-aminoethylidene)carbamimidoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[5-[N-(1-aminoethylidene)carbamimidoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate (CID 91226793) is tert-butyl N-[[4-[5-[N-(1-aminoethylidene)carbamimidoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[5-[N-(1-aminoethylidene)carbamimidoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[5-[N-(1-aminoethylidene)carbamimidoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate is [H]/N=C(\N=C(/C)N)c1nccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)c(-c3ccccc3)cc12.

What is the InChIKey of tert-butyl N-[[4-[5-[N-(1-aminoethylidene)carbamimidoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate?

The InChIKey is QONZGSHFSGGOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-18(30)34-27(31)26-23-16-22(20-8-6-5-7-9-20)25(35-24(23)14-15-32-26)21-12-10-19(11-13-21)17-33-28(36)37-29(2,3)4/h5-16H,17H2,1-4H3,(H,33,36)(H3,30,31,34).

What are the key properties of tert-butyl N-[[4-[5-[N-(1-aminoethylidene)carbamimidoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate?

tert-butyl N-[[4-[5-[N-(1-aminoethylidene)carbamimidoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate has a molecular weight of 494.60 g/mol, XLogP of 5.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[5-[N-(1-aminoethylidene)carbamimidoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 91226793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).