methyl 11-[[5-[1-[3-[[11-[[5-[1-[3-[(11-benzyl-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl)-methylamino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]amino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-13-(3-pyrrolidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate

C80H90N18O6 — CID 123512650

About methyl 11-[[5-[1-[3-[[11-[[5-[1-[3-[(11-benzyl-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl)-methylamino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]amino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-13-(3-pyrrolidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate

methyl 11-[[5-[1-[3-[[11-[[5-[1-[3-[(11-benzyl-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl)-methylamino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]amino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-13-(3-pyrrolidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate (PubChem CID 123512650) has the molecular formula C80H90N18O6 and a molecular weight of 1399.72 g/mol. Its IUPAC name is methyl 11-[[5-[1-[3-[[11-[[5-[1-[3-[(11-benzyl-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl)-methylamino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]amino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-13-(3-pyrrolidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate.

Molecular Properties

• Compound Name: methyl 11-[[5-[1-[3-[[11-[[5-[1-[3-[(11-benzyl-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl)-methylamino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]amino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-13-(3-pyrrolidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
• PubChem CID: 123512650
• Molecular Formula: C80H90N18O6
• Molecular Weight: 1399.72 g/mol
• Exact Mass: 1398.73
• IUPAC Name: methyl 11-[[5-[1-[3-[[11-[[5-[1-[3-[(11-benzyl-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl)-methylamino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]amino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-13-(3-pyrrolidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
• SMILES: COC(=O)c1cnc2c(c1)[nH]c1nc(Cc3cc(C4CCCN(CCCNc5nc(Cc6cc(C7CCCN(CCCN(C)c8nc(Cc9ccccc9)nc9[nH]c%10cc(C(=O)OC)cnc%10c89)C7)ccc6C)nc6[nH]c7cc(C(=O)OC)cnc7c56)C4)ccc3C)nc(NCCCN3CCCC3)c12
• InChI: InChI=1S/C80H90N18O6/c1-48-21-23-51(36-55(48)41-64-89-72(81-25-14-32-96-28-10-11-29-96)66-69-60(86-74(66)92-64)38-57(43-83-69)78(99)102-4)53-19-12-30-97(46-53)33-15-26-82-73-67-70-61(39-58(44-84-70)79(100)103-5)87-75(67)93-65(90-73)42-56-37-52(24-22-49(56)2)54-20-13-31-98(47-54)34-16-27-95(3)77-68-71-62(40-59(45-85-71)80(101)104-6)88-76(68)91-63(94-77)35-50-17-8-7-9-18-50/h7-9,17-18,21-24,36-40,43-45,53-54H,10-16,19-20,25-35,41-42,46-47H2,1-6H3,(H,88,91,94)(H2,81,86,89,92)(H2,82,87,90,93)
• InChIKey: BCQPRVKSNSGUSJ-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 279.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.72
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 11-[[5-[1-[3-[[11-[[5-[1-[3-[(11-benzyl-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl)-methylamino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]amino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-13-(3-pyrrolidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?

The IUPAC name of methyl 11-[[5-[1-[3-[[11-[[5-[1-[3-[(11-benzyl-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl)-methylamino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]amino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-13-(3-pyrrolidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate (CID 123512650) is methyl 11-[[5-[1-[3-[[11-[[5-[1-[3-[(11-benzyl-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl)-methylamino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]amino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-13-(3-pyrrolidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate.

What is the SMILES notation for methyl 11-[[5-[1-[3-[[11-[[5-[1-[3-[(11-benzyl-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl)-methylamino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]amino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-13-(3-pyrrolidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?

The canonical SMILES for methyl 11-[[5-[1-[3-[[11-[[5-[1-[3-[(11-benzyl-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl)-methylamino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]amino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-13-(3-pyrrolidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate is COC(=O)c1cnc2c(c1)[nH]c1nc(Cc3cc(C4CCCN(CCCNc5nc(Cc6cc(C7CCCN(CCCN(C)c8nc(Cc9ccccc9)nc9[nH]c%10cc(C(=O)OC)cnc%10c89)C7)ccc6C)nc6[nH]c7cc(C(=O)OC)cnc7c56)C4)ccc3C)nc(NCCCN3CCCC3)c12.

What is the InChIKey of methyl 11-[[5-[1-[3-[[11-[[5-[1-[3-[(11-benzyl-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl)-methylamino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]amino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-13-(3-pyrrolidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?

The InChIKey is BCQPRVKSNSGUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H90N18O6/c1-48-21-23-51(36-55(48)41-64-89-72(81-25-14-32-96-28-10-11-29-96)66-69-60(86-74(66)92-64)38-57(43-83-69)78(99)102-4)53-19-12-30-97(46-53)33-15-26-82-73-67-70-61(39-58(44-84-70)79(100)103-5)87-75(67)93-65(90-73)42-56-37-52(24-22-49(56)2)54-20-13-31-98(47-54)34-16-27-95(3)77-68-71-62(40-59(45-85-71)80(101)104-6)88-76(68)91-63(94-77)35-50-17-8-7-9-18-50/h7-9,17-18,21-24,36-40,43-45,53-54H,10-16,19-20,25-35,41-42,46-47H2,1-6H3,(H,88,91,94)(H2,81,86,89,92)(H2,82,87,90,93).

What are the key properties of methyl 11-[[5-[1-[3-[[11-[[5-[1-[3-[(11-benzyl-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl)-methylamino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]amino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-13-(3-pyrrolidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?

methyl 11-[[5-[1-[3-[[11-[[5-[1-[3-[(11-benzyl-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl)-methylamino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]amino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-13-(3-pyrrolidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate has a molecular weight of 1399.72 g/mol, XLogP of 12.18, 26 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 11-[[5-[1-[3-[[11-[[5-[1-[3-[(11-benzyl-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl)-methylamino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]amino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-13-(3-pyrrolidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate is sourced from PubChem (CID 123512650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).