N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methylamino]-3-oxopropyl]-4-methylpiperazin-2-yl]methyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-(1-methylimidazol-4-yl)propanamide

C51H56Cl2N14O2S2 — CID 123867257

About N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methylamino]-3-oxopropyl]-4-methylpiperazin-2-yl]methyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-(1-methylimidazol-4-yl)propanamide

N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methylamino]-3-oxopropyl]-4-methylpiperazin-2-yl]methyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-(1-methylimidazol-4-yl)propanamide (PubChem CID 123867257) has the molecular formula C51H56Cl2N14O2S2 and a molecular weight of 1032.14 g/mol. Its IUPAC name is N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methylamino]-3-oxopropyl]-4-methylpiperazin-2-yl]methyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-(1-methylimidazol-4-yl)propanamide.

Molecular Properties

• Compound Name: N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methylamino]-3-oxopropyl]-4-methylpiperazin-2-yl]methyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-(1-methylimidazol-4-yl)propanamide
• PubChem CID: 123867257
• Molecular Formula: C51H56Cl2N14O2S2
• Molecular Weight: 1032.14 g/mol
• Exact Mass: 1030.35
• IUPAC Name: N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methylamino]-3-oxopropyl]-4-methylpiperazin-2-yl]methyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-(1-methylimidazol-4-yl)propanamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CNC(=O)CCN1CCN(C)CC1Cc1sc3c(c1C)C(c1ccc(Cl)cc1)=NC(CNC(=O)CCc1cn(C)cn1)c1nnc(C)n1-3)c1nnc(C)n1-2
• InChI: InChI=1S/C51H56Cl2N14O2S2/c1-28-30(3)70-50-44(28)46(33-8-12-35(52)13-9-33)57-40(48-61-59-31(4)66(48)50)24-55-43(69)18-19-65-21-20-63(6)26-38(65)22-41-29(2)45-47(34-10-14-36(53)15-11-34)58-39(49-62-60-32(5)67(49)51(45)71-41)23-54-42(68)17-16-37-25-64(7)27-56-37/h8-15,25,27,38-40H,16-24,26H2,1-7H3,(H,54,68)(H,55,69)
• InChIKey: PEWGAVGSXSMUHU-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 168.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.14
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methylamino]-3-oxopropyl]-4-methylpiperazin-2-yl]methyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-(1-methylimidazol-4-yl)propanamide?

The IUPAC name of N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methylamino]-3-oxopropyl]-4-methylpiperazin-2-yl]methyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-(1-methylimidazol-4-yl)propanamide (CID 123867257) is N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methylamino]-3-oxopropyl]-4-methylpiperazin-2-yl]methyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-(1-methylimidazol-4-yl)propanamide.

What is the SMILES notation for N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methylamino]-3-oxopropyl]-4-methylpiperazin-2-yl]methyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-(1-methylimidazol-4-yl)propanamide?

The canonical SMILES for N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methylamino]-3-oxopropyl]-4-methylpiperazin-2-yl]methyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-(1-methylimidazol-4-yl)propanamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CNC(=O)CCN1CCN(C)CC1Cc1sc3c(c1C)C(c1ccc(Cl)cc1)=NC(CNC(=O)CCc1cn(C)cn1)c1nnc(C)n1-3)c1nnc(C)n1-2.

What is the InChIKey of N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methylamino]-3-oxopropyl]-4-methylpiperazin-2-yl]methyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-(1-methylimidazol-4-yl)propanamide?

The InChIKey is PEWGAVGSXSMUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56Cl2N14O2S2/c1-28-30(3)70-50-44(28)46(33-8-12-35(52)13-9-33)57-40(48-61-59-31(4)66(48)50)24-55-43(69)18-19-65-21-20-63(6)26-38(65)22-41-29(2)45-47(34-10-14-36(53)15-11-34)58-39(49-62-60-32(5)67(49)51(45)71-41)23-54-42(68)17-16-37-25-64(7)27-56-37/h8-15,25,27,38-40H,16-24,26H2,1-7H3,(H,54,68)(H,55,69).

What are the key properties of N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methylamino]-3-oxopropyl]-4-methylpiperazin-2-yl]methyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-(1-methylimidazol-4-yl)propanamide?

N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methylamino]-3-oxopropyl]-4-methylpiperazin-2-yl]methyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-(1-methylimidazol-4-yl)propanamide has a molecular weight of 1032.14 g/mol, XLogP of 7.45, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methylamino]-3-oxopropyl]-4-methylpiperazin-2-yl]methyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-3-(1-methylimidazol-4-yl)propanamide is sourced from PubChem (CID 123867257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).