1-[2-[7-[4-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one

C46H56N6O2 — CID 145150327

About 1-[2-[7-[4-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one

1-[2-[7-[4-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 145150327) has the molecular formula C46H56N6O2 and a molecular weight of 724.99 g/mol. Its IUPAC name is 1-[2-[7-[4-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[2-[7-[4-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 145150327
• Molecular Formula: C46H56N6O2
• Molecular Weight: 724.99 g/mol
• Exact Mass: 724.45
• IUPAC Name: 1-[2-[7-[4-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)N1C(C)CCC1c1nc2c(ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)CC6CCCCC6)[nH]5)c5c4CCCC5)ccc32)[nH]1
• InChI: InChI=1S/C46H56N6O2/c1-28(2)24-43(54)52-29(3)15-22-41(52)46-48-38-21-17-32-26-31(16-18-34(32)44(38)50-46)33-19-20-37(36-13-8-7-12-35(33)36)39-27-47-45(49-39)40-14-9-23-51(40)42(53)25-30-10-5-4-6-11-30/h16-21,26-30,40-41H,4-15,22-25H2,1-3H3,(H,47,49)(H,48,50)
• InChIKey: YTUWYWANQXINFV-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.99
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[4-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[2-[7-[4-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one (CID 145150327) is 1-[2-[7-[4-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[2-[7-[4-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[2-[7-[4-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1C(C)CCC1c1nc2c(ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)CC6CCCCC6)[nH]5)c5c4CCCC5)ccc32)[nH]1.

What is the InChIKey of 1-[2-[7-[4-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one?

The InChIKey is YTUWYWANQXINFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N6O2/c1-28(2)24-43(54)52-29(3)15-22-41(52)46-48-38-21-17-32-26-31(16-18-34(32)44(38)50-46)33-19-20-37(36-13-8-7-12-35(33)36)39-27-47-45(49-39)40-14-9-23-51(40)42(53)25-30-10-5-4-6-11-30/h16-21,26-30,40-41H,4-15,22-25H2,1-3H3,(H,47,49)(H,48,50).

What are the key properties of 1-[2-[7-[4-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one?

1-[2-[7-[4-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 724.99 g/mol, XLogP of 10.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-[4-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 145150327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).