tert-butyl (1R)-4-[[N-[[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]spiro[7,7a-dihydrocyclopropa[b]quinoxaline-1,2'-pyrrolidine]-1'-carboxylate

C41H49N7O4 — CID 152984427

About tert-butyl (1R)-4-[[N-[[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]spiro[7,7a-dihydrocyclopropa[b]quinoxaline-1,2'-pyrrolidine]-1'-carboxylate

tert-butyl (1R)-4-[[N-[[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]spiro[7,7a-dihydrocyclopropa[b]quinoxaline-1,2'-pyrrolidine]-1'-carboxylate (PubChem CID 152984427) has the molecular formula C41H49N7O4 and a molecular weight of 703.89 g/mol. Its IUPAC name is tert-butyl (1R)-4-[[N-[[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]spiro[7,7a-dihydrocyclopropa[b]quinoxaline-1,2'-pyrrolidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R)-4-[[N-[[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]spiro[7,7a-dihydrocyclopropa[b]quinoxaline-1,2'-pyrrolidine]-1'-carboxylate
• PubChem CID: 152984427
• Molecular Formula: C41H49N7O4
• Molecular Weight: 703.89 g/mol
• Exact Mass: 703.38
• IUPAC Name: tert-butyl (1R)-4-[[N-[[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]spiro[7,7a-dihydrocyclopropa[b]quinoxaline-1,2'-pyrrolidine]-1'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(CN(Cc3ccc4c(c3)N=C3C(N4)[C@]34CCCN4C(=O)OC(C)(C)C)c3ccccc3)cc2[nH]1
• InChI: InChI=1S/C41H49N7O4/c1-39(2,3)51-37(49)47-20-10-14-33(47)36-44-30-18-16-27(23-32(30)45-36)25-46(28-12-8-7-9-13-28)24-26-15-17-29-31(22-26)43-35-34(42-29)41(35)19-11-21-48(41)38(50)52-40(4,5)6/h7-9,12-13,15-18,22-23,33-34,42H,10-11,14,19-21,24-25H2,1-6H3,(H,44,45)/t33-,34?,41+/m0/s1
• InChIKey: UVAKCRHGTFZGKD-NCBKAELQSA-N
• XLogP: 8.49
• TPSA: 115.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.89
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-4-[[N-[[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]spiro[7,7a-dihydrocyclopropa[b]quinoxaline-1,2'-pyrrolidine]-1'-carboxylate?

The IUPAC name of tert-butyl (1R)-4-[[N-[[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]spiro[7,7a-dihydrocyclopropa[b]quinoxaline-1,2'-pyrrolidine]-1'-carboxylate (CID 152984427) is tert-butyl (1R)-4-[[N-[[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]spiro[7,7a-dihydrocyclopropa[b]quinoxaline-1,2'-pyrrolidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl (1R)-4-[[N-[[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]spiro[7,7a-dihydrocyclopropa[b]quinoxaline-1,2'-pyrrolidine]-1'-carboxylate?

The canonical SMILES for tert-butyl (1R)-4-[[N-[[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]spiro[7,7a-dihydrocyclopropa[b]quinoxaline-1,2'-pyrrolidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(CN(Cc3ccc4c(c3)N=C3C(N4)[C@]34CCCN4C(=O)OC(C)(C)C)c3ccccc3)cc2[nH]1.

What is the InChIKey of tert-butyl (1R)-4-[[N-[[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]spiro[7,7a-dihydrocyclopropa[b]quinoxaline-1,2'-pyrrolidine]-1'-carboxylate?

The InChIKey is UVAKCRHGTFZGKD-NCBKAELQSA-N. The full InChI is InChI=1S/C41H49N7O4/c1-39(2,3)51-37(49)47-20-10-14-33(47)36-44-30-18-16-27(23-32(30)45-36)25-46(28-12-8-7-9-13-28)24-26-15-17-29-31(22-26)43-35-34(42-29)41(35)19-11-21-48(41)38(50)52-40(4,5)6/h7-9,12-13,15-18,22-23,33-34,42H,10-11,14,19-21,24-25H2,1-6H3,(H,44,45)/t33-,34?,41+/m0/s1.

What are the key properties of tert-butyl (1R)-4-[[N-[[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]spiro[7,7a-dihydrocyclopropa[b]quinoxaline-1,2'-pyrrolidine]-1'-carboxylate?

tert-butyl (1R)-4-[[N-[[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]spiro[7,7a-dihydrocyclopropa[b]quinoxaline-1,2'-pyrrolidine]-1'-carboxylate has a molecular weight of 703.89 g/mol, XLogP of 8.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R)-4-[[N-[[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]spiro[7,7a-dihydrocyclopropa[b]quinoxaline-1,2'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 152984427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).