methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(1R,3S,4S)-3-[5-[6-(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate

C41H43N7O4 — CID 134270064

About methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(1R,3S,4S)-3-[5-[6-(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate

methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(1R,3S,4S)-3-[5-[6-(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate (PubChem CID 134270064) has the molecular formula C41H43N7O4 and a molecular weight of 697.84 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(1R,3S,4S)-3-[5-[6-(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(1R,3S,4S)-3-[5-[6-(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
• PubChem CID: 134270064
• Molecular Formula: C41H43N7O4
• Molecular Weight: 697.84 g/mol
• Exact Mass: 697.34
• IUPAC Name: methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(1R,3S,4S)-3-[5-[6-(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc3cc(-c4ccc5c(ccc6[nH]c(C7CCCN7)nc65)c4)ccc3c2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C41H43N7O4/c1-22(51-2)35(47-41(50)52-3)40(49)48-30-13-10-29(20-30)37(48)39-43-21-34(45-39)28-9-8-24-17-23(6-7-25(24)19-28)26-11-14-31-27(18-26)12-15-32-36(31)46-38(44-32)33-5-4-16-42-33/h6-9,11-12,14-15,17-19,21-22,29-30,33,35,37,42H,4-5,10,13,16,20H2,1-3H3,(H,43,45)(H,44,46)(H,47,50)/t22-,29+,30-,33?,35+,37+/m1/s1
• InChIKey: FRTDKOLQSNKZDJ-POASNCHNSA-N
• XLogP: 7.16
• TPSA: 137.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.84
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(1R,3S,4S)-3-[5-[6-(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(1R,3S,4S)-3-[5-[6-(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate (CID 134270064) is methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(1R,3S,4S)-3-[5-[6-(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(1R,3S,4S)-3-[5-[6-(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(1R,3S,4S)-3-[5-[6-(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc3cc(-c4ccc5c(ccc6[nH]c(C7CCCN7)nc65)c4)ccc3c2)[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(1R,3S,4S)-3-[5-[6-(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?

The InChIKey is FRTDKOLQSNKZDJ-POASNCHNSA-N. The full InChI is InChI=1S/C41H43N7O4/c1-22(51-2)35(47-41(50)52-3)40(49)48-30-13-10-29(20-30)37(48)39-43-21-34(45-39)28-9-8-24-17-23(6-7-25(24)19-28)26-11-14-31-27(18-26)12-15-32-36(31)46-38(44-32)33-5-4-16-42-33/h6-9,11-12,14-15,17-19,21-22,29-30,33,35,37,42H,4-5,10,13,16,20H2,1-3H3,(H,43,45)(H,44,46)(H,47,50)/t22-,29+,30-,33?,35+,37+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(1R,3S,4S)-3-[5-[6-(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?

methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(1R,3S,4S)-3-[5-[6-(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate has a molecular weight of 697.84 g/mol, XLogP of 7.16, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(1R,3S,4S)-3-[5-[6-(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 134270064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).