1-[2-[7-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-(methoxymethylamino)-3-methylbutan-1-one

C40H45N7O3 — CID 123532323

About 1-[2-[7-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-(methoxymethylamino)-3-methylbutan-1-one

1-[2-[7-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-(methoxymethylamino)-3-methylbutan-1-one (PubChem CID 123532323) has the molecular formula C40H45N7O3 and a molecular weight of 671.85 g/mol. Its IUPAC name is 1-[2-[7-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-(methoxymethylamino)-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[2-[7-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-(methoxymethylamino)-3-methylbutan-1-one
• PubChem CID: 123532323
• Molecular Formula: C40H45N7O3
• Molecular Weight: 671.85 g/mol
• Exact Mass: 671.36
• IUPAC Name: 1-[2-[7-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-(methoxymethylamino)-3-methylbutan-1-one
• SMILES: COCNC(C(=O)N1CC(COC)CC1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(C7CC8CC8N7)nc65)c4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C40H45N7O3/c1-21(2)35(41-20-50-4)40(48)47-18-22(19-49-3)13-34(47)39-44-31-12-8-26-15-24(6-10-29(26)37(31)46-39)23-5-9-28-25(14-23)7-11-30-36(28)45-38(43-30)33-17-27-16-32(27)42-33/h5-12,14-15,21-22,27,32-35,41-42H,13,16-20H2,1-4H3,(H,43,45)(H,44,46)
• InChIKey: GRWOSXOHLBAZJT-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 120.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.85
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-(methoxymethylamino)-3-methylbutan-1-one?

The IUPAC name of 1-[2-[7-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-(methoxymethylamino)-3-methylbutan-1-one (CID 123532323) is 1-[2-[7-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-(methoxymethylamino)-3-methylbutan-1-one.

What is the SMILES notation for 1-[2-[7-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-(methoxymethylamino)-3-methylbutan-1-one?

The canonical SMILES for 1-[2-[7-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-(methoxymethylamino)-3-methylbutan-1-one is COCNC(C(=O)N1CC(COC)CC1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(C7CC8CC8N7)nc65)c4)ccc32)[nH]1)C(C)C.

What is the InChIKey of 1-[2-[7-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-(methoxymethylamino)-3-methylbutan-1-one?

The InChIKey is GRWOSXOHLBAZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N7O3/c1-21(2)35(41-20-50-4)40(48)47-18-22(19-49-3)13-34(47)39-44-31-12-8-26-15-24(6-10-29(26)37(31)46-39)23-5-9-28-25(14-23)7-11-30-36(28)45-38(43-30)33-17-27-16-32(27)42-33/h5-12,14-15,21-22,27,32-35,41-42H,13,16-20H2,1-4H3,(H,43,45)(H,44,46).

What are the key properties of 1-[2-[7-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-(methoxymethylamino)-3-methylbutan-1-one?

1-[2-[7-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-(methoxymethylamino)-3-methylbutan-1-one has a molecular weight of 671.85 g/mol, XLogP of 6.59, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-(methoxymethylamino)-3-methylbutan-1-one is sourced from PubChem (CID 123532323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).