3-methoxy-3-methyl-1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine

C31H29N7O — CID 58229850

About 3-methoxy-3-methyl-1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine

3-methoxy-3-methyl-1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine (PubChem CID 58229850) has the molecular formula C31H29N7O and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-methoxy-3-methyl-1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine.

Molecular Properties

• Compound Name: 3-methoxy-3-methyl-1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine
• PubChem CID: 58229850
• Molecular Formula: C31H29N7O
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.24
• IUPAC Name: 3-methoxy-3-methyl-1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine
• SMILES: COC1(C)CC(N)(c2ccc(-c3nc4ccn5c(-c6cn(C)cn6)nnc5c4cc3-c3ccccc3)cc2)C1
• InChI: InChI=1S/C31H29N7O/c1-30(39-3)17-31(32,18-30)22-11-9-21(10-12-22)27-23(20-7-5-4-6-8-20)15-24-25(34-27)13-14-38-28(24)35-36-29(38)26-16-37(2)19-33-26/h4-16,19H,17-18,32H2,1-3H3
• InChIKey: RODVWYYTLKNZCV-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 96.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methyl-1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine?

The IUPAC name of 3-methoxy-3-methyl-1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine (CID 58229850) is 3-methoxy-3-methyl-1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine.

What is the SMILES notation for 3-methoxy-3-methyl-1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine?

The canonical SMILES for 3-methoxy-3-methyl-1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine is COC1(C)CC(N)(c2ccc(-c3nc4ccn5c(-c6cn(C)cn6)nnc5c4cc3-c3ccccc3)cc2)C1.

What is the InChIKey of 3-methoxy-3-methyl-1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine?

The InChIKey is RODVWYYTLKNZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O/c1-30(39-3)17-31(32,18-30)22-11-9-21(10-12-22)27-23(20-7-5-4-6-8-20)15-24-25(34-27)13-14-38-28(24)35-36-29(38)26-16-37(2)19-33-26/h4-16,19H,17-18,32H2,1-3H3.

What are the key properties of 3-methoxy-3-methyl-1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine?

3-methoxy-3-methyl-1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine has a molecular weight of 515.62 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-3-methyl-1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine is sourced from PubChem (CID 58229850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).