methyl 13-[3-[5-[3-[[13-[2-(diethylamino)ethylamino]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]-5-methoxyphenyl]-2-methylpiperidin-1-yl]propylamino]-11-[(3-methoxyphenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate

C53H62N12O6 — CID 123472443

About methyl 13-[3-[5-[3-[[13-[2-(diethylamino)ethylamino]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]-5-methoxyphenyl]-2-methylpiperidin-1-yl]propylamino]-11-[(3-methoxyphenyl)methyl]-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-[5-[3-[[13-[2-(diethylamino)ethylamino]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]-5-methoxyphenyl]-2-methylpiperidin-1-yl]propylamino]-11-[(3-methoxyphenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate (PubChem CID 123472443) has the molecular formula C53H62N12O6 and a molecular weight of 963.16 g/mol. Its IUPAC name is methyl 13-[3-[5-[3-[[13-[2-(diethylamino)ethylamino]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]-5-methoxyphenyl]-2-methylpiperidin-1-yl]propylamino]-11-[(3-methoxyphenyl)methyl]-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-[5-[3-[[13-[2-(diethylamino)ethylamino]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]-5-methoxyphenyl]-2-methylpiperidin-1-yl]propylamino]-11-[(3-methoxyphenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
• PubChem CID: 123472443
• Molecular Formula: C53H62N12O6
• Molecular Weight: 963.16 g/mol
• Exact Mass: 962.49
• IUPAC Name: methyl 13-[3-[5-[3-[[13-[2-(diethylamino)ethylamino]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]-5-methoxyphenyl]-2-methylpiperidin-1-yl]propylamino]-11-[(3-methoxyphenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
• SMILES: CCN(CC)CCNc1nc(Cc2cc(OC)cc(C3CCC(C)N(CCCNc4nc(Cc5cccc(OC)c5)nc5[nH]c6cc(C(=O)OC)cnc6c45)C3)c2)nc2[nH]c3cc(C(=O)OC)cnc3c12
• InChI: InChI=1S/C53H62N12O6/c1-8-64(9-2)19-17-55-49-45-47-41(27-37(29-57-47)53(67)71-7)59-51(45)63-43(61-49)24-33-20-35(25-39(22-33)69-5)34-15-14-31(3)65(30-34)18-11-16-54-48-44-46-40(26-36(28-56-46)52(66)70-6)58-50(44)62-42(60-48)23-32-12-10-13-38(21-32)68-4/h10,12-13,20-22,25-29,31,34H,8-9,11,14-19,23-24,30H2,1-7H3,(H2,54,58,60,62)(H2,55,59,61,63)
• InChIKey: URTHDXRLTIDFEE-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 210.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.16
LogP ≤ 5	7.92
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-[5-[3-[[13-[2-(diethylamino)ethylamino]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]-5-methoxyphenyl]-2-methylpiperidin-1-yl]propylamino]-11-[(3-methoxyphenyl)methyl]-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-[5-[3-[[13-[2-(diethylamino)ethylamino]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]-5-methoxyphenyl]-2-methylpiperidin-1-yl]propylamino]-11-[(3-methoxyphenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate (CID 123472443) is methyl 13-[3-[5-[3-[[13-[2-(diethylamino)ethylamino]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]-5-methoxyphenyl]-2-methylpiperidin-1-yl]propylamino]-11-[(3-methoxyphenyl)methyl]-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-[5-[3-[[13-[2-(diethylamino)ethylamino]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]-5-methoxyphenyl]-2-methylpiperidin-1-yl]propylamino]-11-[(3-methoxyphenyl)methyl]-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-[5-[3-[[13-[2-(diethylamino)ethylamino]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]-5-methoxyphenyl]-2-methylpiperidin-1-yl]propylamino]-11-[(3-methoxyphenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate is CCN(CC)CCNc1nc(Cc2cc(OC)cc(C3CCC(C)N(CCCNc4nc(Cc5cccc(OC)c5)nc5[nH]c6cc(C(=O)OC)cnc6c45)C3)c2)nc2[nH]c3cc(C(=O)OC)cnc3c12.

What is the InChIKey of methyl 13-[3-[5-[3-[[13-[2-(diethylamino)ethylamino]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]-5-methoxyphenyl]-2-methylpiperidin-1-yl]propylamino]-11-[(3-methoxyphenyl)methyl]-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 URTHDXRLTIDFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62N12O6/c1-8-64(9-2)19-17-55-49-45-47-41(27-37(29-57-47)53(67)71-7)59-51(45)63-43(61-49)24-33-20-35(25-39(22-33)69-5)34-15-14-31(3)65(30-34)18-11-16-54-48-44-46-40(26-36(28-56-46)52(66)70-6)58-50(44)62-42(60-48)23-32-12-10-13-38(21-32)68-4/h10,12-13,20-22,25-29,31,34H,8-9,11,14-19,23-24,30H2,1-7H3,(H2,54,58,60,62)(H2,55,59,61,63).

What are the key properties of methyl 13-[3-[5-[3-[[13-[2-(diethylamino)ethylamino]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]-5-methoxyphenyl]-2-methylpiperidin-1-yl]propylamino]-11-[(3-methoxyphenyl)methyl]-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-[5-[3-[[13-[2-(diethylamino)ethylamino]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]-5-methoxyphenyl]-2-methylpiperidin-1-yl]propylamino]-11-[(3-methoxyphenyl)methyl]-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 963.16 g/mol, XLogP of 7.92, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 13-[3-[5-[3-[[13-[2-(diethylamino)ethylamino]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]-5-methoxyphenyl]-2-methylpiperidin-1-yl]propylamino]-11-[(3-methoxyphenyl)methyl]-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 123472443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).