1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclohexan-1-amine;dihydrochloride

C31H31Cl2N7 — CID 67254639

About 1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclohexan-1-amine;dihydrochloride

1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclohexan-1-amine;dihydrochloride (PubChem CID 67254639) has the molecular formula C31H31Cl2N7 and a molecular weight of 572.54 g/mol. Its IUPAC name is 1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclohexan-1-amine;dihydrochloride.

Molecular Properties

• Compound Name: 1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclohexan-1-amine;dihydrochloride
• PubChem CID: 67254639
• Molecular Formula: C31H31Cl2N7
• Molecular Weight: 572.54 g/mol
• Exact Mass: 571.20
• IUPAC Name: 1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclohexan-1-amine;dihydrochloride
• SMILES: Cl.Cl.Cn1cnc(-c2nnc3c4cc(-c5ccccc5)c(-c5ccc(C6(N)CCCCC6)cc5)nc4ccn23)c1
• InChI: InChI=1S/C31H29N7.2ClH/c1-37-19-27(33-20-37)30-36-35-29-25-18-24(21-8-4-2-5-9-21)28(34-26(25)14-17-38(29)30)22-10-12-23(13-11-22)31(32)15-6-3-7-16-31;;/h2,4-5,8-14,17-20H,3,6-7,15-16,32H2,1H3;2*1H
• InChIKey: KEKOLCCOQDBCST-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 86.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.54
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclohexan-1-amine;dihydrochloride (CID 67254639) is 1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclohexan-1-amine;dihydrochloride.

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

The canonical SMILES for 1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclohexan-1-amine;dihydrochloride is Cl.Cl.Cn1cnc(-c2nnc3c4cc(-c5ccccc5)c(-c5ccc(C6(N)CCCCC6)cc5)nc4ccn23)c1.

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

The InChIKey is KEKOLCCOQDBCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7.2ClH/c1-37-19-27(33-20-37)30-36-35-29-25-18-24(21-8-4-2-5-9-21)28(34-26(25)14-17-38(29)30)22-10-12-23(13-11-22)31(32)15-6-3-7-16-31;;/h2,4-5,8-14,17-20H,3,6-7,15-16,32H2,1H3;2*1H.

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

1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclohexan-1-amine;dihydrochloride has a molecular weight of 572.54 g/mol, XLogP of 6.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclohexan-1-amine;dihydrochloride is sourced from PubChem (CID 67254639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).