methyl 11-[[3-methoxy-4-[1-[3-[[5-methoxycarbonyl-11-(thiophen-3-ylmethyl)-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-2-yl]phenyl]methyl]-13-[3-(2-methylpiperidin-1-yl)propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate

C52H60N12O5S — CID 123576464

About methyl 11-[[3-methoxy-4-[1-[3-[[5-methoxycarbonyl-11-(thiophen-3-ylmethyl)-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-2-yl]phenyl]methyl]-13-[3-(2-methylpiperidin-1-yl)propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate

methyl 11-[[3-methoxy-4-[1-[3-[[5-methoxycarbonyl-11-(thiophen-3-ylmethyl)-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-2-yl]phenyl]methyl]-13-[3-(2-methylpiperidin-1-yl)propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate (PubChem CID 123576464) has the molecular formula C52H60N12O5S and a molecular weight of 965.20 g/mol. Its IUPAC name is methyl 11-[[3-methoxy-4-[1-[3-[[5-methoxycarbonyl-11-(thiophen-3-ylmethyl)-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-2-yl]phenyl]methyl]-13-[3-(2-methylpiperidin-1-yl)propylamino]-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-[[3-methoxy-4-[1-[3-[[5-methoxycarbonyl-11-(thiophen-3-ylmethyl)-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-2-yl]phenyl]methyl]-13-[3-(2-methylpiperidin-1-yl)propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
• PubChem CID: 123576464
• Molecular Formula: C52H60N12O5S
• Molecular Weight: 965.20 g/mol
• Exact Mass: 964.45
• IUPAC Name: methyl 11-[[3-methoxy-4-[1-[3-[[5-methoxycarbonyl-11-(thiophen-3-ylmethyl)-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-2-yl]phenyl]methyl]-13-[3-(2-methylpiperidin-1-yl)propylamino]-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(Cc3ccc(C4CCCCN4CCCNc4nc(Cc5ccsc5)nc5[nH]c6cc(C(=O)OC)cnc6c45)c(OC)c3)nc(NCCCN3CCCCC3C)c12
• InChI: InChI=1S/C52H60N12O5S/c1-31-11-5-7-18-63(31)20-9-16-53-47-43-45-37(26-34(28-55-45)51(65)68-3)57-49(43)61-41(59-47)24-32-13-14-36(40(23-32)67-2)39-12-6-8-19-64(39)21-10-17-54-48-44-46-38(27-35(29-56-46)52(66)69-4)58-50(44)62-42(60-48)25-33-15-22-70-30-33/h13-15,22-23,26-31,39H,5-12,16-21,24-25H2,1-4H3,(H2,53,57,59,61)(H2,54,58,60,62)
• InChIKey: DNKXUTCIWOFBEA-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 201.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.20
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 11-[[3-methoxy-4-[1-[3-[[5-methoxycarbonyl-11-(thiophen-3-ylmethyl)-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-2-yl]phenyl]methyl]-13-[3-(2-methylpiperidin-1-yl)propylamino]-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-[[3-methoxy-4-[1-[3-[[5-methoxycarbonyl-11-(thiophen-3-ylmethyl)-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-2-yl]phenyl]methyl]-13-[3-(2-methylpiperidin-1-yl)propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate (CID 123576464) is methyl 11-[[3-methoxy-4-[1-[3-[[5-methoxycarbonyl-11-(thiophen-3-ylmethyl)-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-2-yl]phenyl]methyl]-13-[3-(2-methylpiperidin-1-yl)propylamino]-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-[[3-methoxy-4-[1-[3-[[5-methoxycarbonyl-11-(thiophen-3-ylmethyl)-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-2-yl]phenyl]methyl]-13-[3-(2-methylpiperidin-1-yl)propylamino]-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-[[3-methoxy-4-[1-[3-[[5-methoxycarbonyl-11-(thiophen-3-ylmethyl)-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-2-yl]phenyl]methyl]-13-[3-(2-methylpiperidin-1-yl)propylamino]-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(Cc3ccc(C4CCCCN4CCCNc4nc(Cc5ccsc5)nc5[nH]c6cc(C(=O)OC)cnc6c45)c(OC)c3)nc(NCCCN3CCCCC3C)c12.

What is the InChIKey of methyl 11-[[3-methoxy-4-[1-[3-[[5-methoxycarbonyl-11-(thiophen-3-ylmethyl)-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-2-yl]phenyl]methyl]-13-[3-(2-methylpiperidin-1-yl)propylamino]-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 DNKXUTCIWOFBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N12O5S/c1-31-11-5-7-18-63(31)20-9-16-53-47-43-45-37(26-34(28-55-45)51(65)68-3)57-49(43)61-41(59-47)24-32-13-14-36(40(23-32)67-2)39-12-6-8-19-64(39)21-10-17-54-48-44-46-38(27-35(29-56-46)52(66)69-4)58-50(44)62-42(60-48)25-33-15-22-70-30-33/h13-15,22-23,26-31,39H,5-12,16-21,24-25H2,1-4H3,(H2,53,57,59,61)(H2,54,58,60,62).

What are the key properties of methyl 11-[[3-methoxy-4-[1-[3-[[5-methoxycarbonyl-11-(thiophen-3-ylmethyl)-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-2-yl]phenyl]methyl]-13-[3-(2-methylpiperidin-1-yl)propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?

methyl 11-[[3-methoxy-4-[1-[3-[[5-methoxycarbonyl-11-(thiophen-3-ylmethyl)-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-2-yl]phenyl]methyl]-13-[3-(2-methylpiperidin-1-yl)propylamino]-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 965.20 g/mol, XLogP of 8.86, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 11-[[3-methoxy-4-[1-[3-[[5-methoxycarbonyl-11-(thiophen-3-ylmethyl)-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-2-yl]phenyl]methyl]-13-[3-(2-methylpiperidin-1-yl)propylamino]-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 123576464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).