1-[5-[7-[2-(1-amino-2-methylpropyl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-methylpropan-1-amine

C28H34N6 — CID 123475669

About 1-[5-[7-[2-(1-amino-2-methylpropyl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-methylpropan-1-amine

1-[5-[7-[2-(1-amino-2-methylpropyl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-methylpropan-1-amine (PubChem CID 123475669) has the molecular formula C28H34N6 and a molecular weight of 454.62 g/mol. Its IUPAC name is 1-[5-[7-[2-(1-amino-2-methylpropyl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-methylpropan-1-amine.

Molecular Properties

• Compound Name: 1-[5-[7-[2-(1-amino-2-methylpropyl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-methylpropan-1-amine
• PubChem CID: 123475669
• Molecular Formula: C28H34N6
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.28
• IUPAC Name: 1-[5-[7-[2-(1-amino-2-methylpropyl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-methylpropan-1-amine
• SMILES: CC(C)C(N)c1ncc(-c2ccc3c(c2)CCc2cc(-c4cnc(C(N)C(C)C)[nH]4)ccc2-3)[nH]1
• InChI: InChI=1S/C28H34N6/c1-15(2)25(29)27-31-13-23(33-27)19-7-9-21-17(11-19)5-6-18-12-20(8-10-22(18)21)24-14-32-28(34-24)26(30)16(3)4/h7-16,25-26H,5-6,29-30H2,1-4H3,(H,31,33)(H,32,34)
• InChIKey: WPZNRLYSFUAUSW-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 109.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-[2-(1-amino-2-methylpropyl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-methylpropan-1-amine?

The IUPAC name of 1-[5-[7-[2-(1-amino-2-methylpropyl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-methylpropan-1-amine (CID 123475669) is 1-[5-[7-[2-(1-amino-2-methylpropyl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-methylpropan-1-amine.

What is the SMILES notation for 1-[5-[7-[2-(1-amino-2-methylpropyl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-methylpropan-1-amine?

The canonical SMILES for 1-[5-[7-[2-(1-amino-2-methylpropyl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-methylpropan-1-amine is CC(C)C(N)c1ncc(-c2ccc3c(c2)CCc2cc(-c4cnc(C(N)C(C)C)[nH]4)ccc2-3)[nH]1.

What is the InChIKey of 1-[5-[7-[2-(1-amino-2-methylpropyl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-methylpropan-1-amine?

The InChIKey is WPZNRLYSFUAUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6/c1-15(2)25(29)27-31-13-23(33-27)19-7-9-21-17(11-19)5-6-18-12-20(8-10-22(18)21)24-14-32-28(34-24)26(30)16(3)4/h7-16,25-26H,5-6,29-30H2,1-4H3,(H,31,33)(H,32,34).

What are the key properties of 1-[5-[7-[2-(1-amino-2-methylpropyl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-methylpropan-1-amine?

1-[5-[7-[2-(1-amino-2-methylpropyl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-methylpropan-1-amine has a molecular weight of 454.62 g/mol, XLogP of 5.54, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[7-[2-(1-amino-2-methylpropyl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 123475669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).