methyl N-[1-[3-[7-[2-[4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H43N7O4 — CID 123711303

About methyl N-[1-[3-[7-[2-[4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[3-[7-[2-[4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123711303) has the molecular formula C40H43N7O4 and a molecular weight of 685.83 g/mol. Its IUPAC name is methyl N-[1-[3-[7-[2-[4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[3-[7-[2-[4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123711303
• Molecular Formula: C40H43N7O4
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.34
• IUPAC Name: methyl N-[1-[3-[7-[2-[4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCC1CNC(c2nc3c(ccc4cc(-c5ccc6c(ccc7[nH]c(C8CC9CC9N8C(=O)C(NC(=O)OC)C(C)C)nc76)c5)ccc43)[nH]2)C1
• InChI: InChI=1S/C40H43N7O4/c1-20(2)34(46-40(49)51-4)39(48)47-32-16-26(32)17-33(47)38-43-30-12-8-25-15-23(6-10-28(25)36(30)45-38)22-5-9-27-24(14-22)7-11-29-35(27)44-37(42-29)31-13-21(18-41-31)19-50-3/h5-12,14-15,20-21,26,31-34,41H,13,16-19H2,1-4H3,(H,42,44)(H,43,45)(H,46,49)
• InChIKey: JFABUSVCYUQAOI-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 137.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[3-[7-[2-[4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[3-[7-[2-[4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123711303) is methyl N-[1-[3-[7-[2-[4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[3-[7-[2-[4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[3-[7-[2-[4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCC1CNC(c2nc3c(ccc4cc(-c5ccc6c(ccc7[nH]c(C8CC9CC9N8C(=O)C(NC(=O)OC)C(C)C)nc76)c5)ccc43)[nH]2)C1.

What is the InChIKey of methyl N-[1-[3-[7-[2-[4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JFABUSVCYUQAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N7O4/c1-20(2)34(46-40(49)51-4)39(48)47-32-16-26(32)17-33(47)38-43-30-12-8-25-15-23(6-10-28(25)36(30)45-38)22-5-9-27-24(14-22)7-11-29-35(27)44-37(42-29)31-13-21(18-41-31)19-50-3/h5-12,14-15,20-21,26,31-34,41H,13,16-19H2,1-4H3,(H,42,44)(H,43,45)(H,46,49).

What are the key properties of methyl N-[1-[3-[7-[2-[4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[3-[7-[2-[4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 685.83 g/mol, XLogP of 6.75, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[3-[7-[2-[4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123711303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).