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

C52H60N12O5S — CID 146360394

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

methyl 13-[3-[3-[3-methoxy-5-[[5-methoxycarbonyl-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-hexaen-11-yl]methyl]phenyl]piperidin-1-yl]propylamino]-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate (PubChem CID 146360394) has the molecular formula C52H60N12O5S and a molecular weight of 965.20 g/mol. Its IUPAC name is methyl 13-[3-[3-[3-methoxy-5-[[5-methoxycarbonyl-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-hexaen-11-yl]methyl]phenyl]piperidin-1-yl]propylamino]-11-(thiophen-3-ylmethyl)-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 13-[3-[3-[3-methoxy-5-[[5-methoxycarbonyl-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-hexaen-11-yl]methyl]phenyl]piperidin-1-yl]propylamino]-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
• PubChem CID: 146360394
• Molecular Formula: C52H60N12O5S
• Molecular Weight: 965.20 g/mol
• Exact Mass: 964.45
• IUPAC Name: methyl 13-[3-[3-[3-methoxy-5-[[5-methoxycarbonyl-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-hexaen-11-yl]methyl]phenyl]piperidin-1-yl]propylamino]-11-(thiophen-3-ylmethyl)-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(Cc3ccsc3)nc(NCCCN3CCCC(c4cc(Cc5nc(NCCCN6CCCCC6C)c6c(n5)[nH]c5cc(C(=O)OC)cnc56)cc(OC)c4)C3)c12
• InChI: InChI=1S/C52H60N12O5S/c1-31-10-5-6-17-64(31)18-9-14-54-48-44-46-40(26-37(28-56-46)52(66)69-4)58-50(44)62-42(60-48)23-33-20-35(24-38(21-33)67-2)34-11-7-15-63(29-34)16-8-13-53-47-43-45-39(25-36(27-55-45)51(65)68-3)57-49(43)61-41(59-47)22-32-12-19-70-30-32/h12,19-21,24-28,30-31,34H,5-11,13-18,22-23,29H2,1-4H3,(H2,53,57,59,61)(H2,54,58,60,62)
• InChIKey: JIVMHHFCISTKMO-UHFFFAOYSA-N
• XLogP: 8.51
• 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	8.51
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 13-[3-[3-[3-methoxy-5-[[5-methoxycarbonyl-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-hexaen-11-yl]methyl]phenyl]piperidin-1-yl]propylamino]-11-(thiophen-3-ylmethyl)-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 13-[3-[3-[3-methoxy-5-[[5-methoxycarbonyl-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-hexaen-11-yl]methyl]phenyl]piperidin-1-yl]propylamino]-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate (CID 146360394) is methyl 13-[3-[3-[3-methoxy-5-[[5-methoxycarbonyl-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-hexaen-11-yl]methyl]phenyl]piperidin-1-yl]propylamino]-11-(thiophen-3-ylmethyl)-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 13-[3-[3-[3-methoxy-5-[[5-methoxycarbonyl-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-hexaen-11-yl]methyl]phenyl]piperidin-1-yl]propylamino]-11-(thiophen-3-ylmethyl)-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 13-[3-[3-[3-methoxy-5-[[5-methoxycarbonyl-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-hexaen-11-yl]methyl]phenyl]piperidin-1-yl]propylamino]-11-(thiophen-3-ylmethyl)-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(Cc3ccsc3)nc(NCCCN3CCCC(c4cc(Cc5nc(NCCCN6CCCCC6C)c6c(n5)[nH]c5cc(C(=O)OC)cnc56)cc(OC)c4)C3)c12.

What is the InChIKey of methyl 13-[3-[3-[3-methoxy-5-[[5-methoxycarbonyl-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-hexaen-11-yl]methyl]phenyl]piperidin-1-yl]propylamino]-11-(thiophen-3-ylmethyl)-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 JIVMHHFCISTKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N12O5S/c1-31-10-5-6-17-64(31)18-9-14-54-48-44-46-40(26-37(28-56-46)52(66)69-4)58-50(44)62-42(60-48)23-33-20-35(24-38(21-33)67-2)34-11-7-15-63(29-34)16-8-13-53-47-43-45-39(25-36(27-55-45)51(65)68-3)57-49(43)61-41(59-47)22-32-12-19-70-30-32/h12,19-21,24-28,30-31,34H,5-11,13-18,22-23,29H2,1-4H3,(H2,53,57,59,61)(H2,54,58,60,62).

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

methyl 13-[3-[3-[3-methoxy-5-[[5-methoxycarbonyl-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-hexaen-11-yl]methyl]phenyl]piperidin-1-yl]propylamino]-11-(thiophen-3-ylmethyl)-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 8.51, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 13-[3-[3-[3-methoxy-5-[[5-methoxycarbonyl-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-hexaen-11-yl]methyl]phenyl]piperidin-1-yl]propylamino]-11-(thiophen-3-ylmethyl)-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 146360394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).