4-[6-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]quinolin-2-yl]-N,N-dipropylbutan-1-amine

C29H43N7 — CID 71218667

About 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]quinolin-2-yl]-N,N-dipropylbutan-1-amine

4-[6-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]quinolin-2-yl]-N,N-dipropylbutan-1-amine (PubChem CID 71218667) has the molecular formula C29H43N7 and a molecular weight of 489.71 g/mol. Its IUPAC name is 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]quinolin-2-yl]-N,N-dipropylbutan-1-amine.

Molecular Properties

• Compound Name: 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]quinolin-2-yl]-N,N-dipropylbutan-1-amine
• PubChem CID: 71218667
• Molecular Formula: C29H43N7
• Molecular Weight: 489.71 g/mol
• Exact Mass: 489.36
• IUPAC Name: 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]quinolin-2-yl]-N,N-dipropylbutan-1-amine
• SMILES: CCCN(CCC)CCCCc1ccc2cc(CN(CC3=NCCN3C)Cc3ncc[nH]3)ccc2n1
• InChI: InChI=1S/C29H43N7/c1-4-16-35(17-5-2)18-7-6-8-26-11-10-25-20-24(9-12-27(25)33-26)21-36(22-28-30-13-14-31-28)23-29-32-15-19-34(29)3/h9-14,20H,4-8,15-19,21-23H2,1-3H3,(H,30,31)
• InChIKey: WONSSABIHNSDST-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 63.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.71
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]quinolin-2-yl]-N,N-dipropylbutan-1-amine?

The IUPAC name of 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]quinolin-2-yl]-N,N-dipropylbutan-1-amine (CID 71218667) is 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]quinolin-2-yl]-N,N-dipropylbutan-1-amine.

What is the SMILES notation for 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]quinolin-2-yl]-N,N-dipropylbutan-1-amine?

The canonical SMILES for 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]quinolin-2-yl]-N,N-dipropylbutan-1-amine is CCCN(CCC)CCCCc1ccc2cc(CN(CC3=NCCN3C)Cc3ncc[nH]3)ccc2n1.

What is the InChIKey of 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]quinolin-2-yl]-N,N-dipropylbutan-1-amine?

The InChIKey is WONSSABIHNSDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7/c1-4-16-35(17-5-2)18-7-6-8-26-11-10-25-20-24(9-12-27(25)33-26)21-36(22-28-30-13-14-31-28)23-29-32-15-19-34(29)3/h9-14,20H,4-8,15-19,21-23H2,1-3H3,(H,30,31).

What are the key properties of 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]quinolin-2-yl]-N,N-dipropylbutan-1-amine?

4-[6-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]quinolin-2-yl]-N,N-dipropylbutan-1-amine has a molecular weight of 489.71 g/mol, XLogP of 4.75, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]quinolin-2-yl]-N,N-dipropylbutan-1-amine is sourced from PubChem (CID 71218667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).