N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,12,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10-tetraen-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

C52H60Cl2N14O2S2 — CID 123714539

About N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,12,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10-tetraen-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)-4,5,12,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10-tetraen-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 123714539) has the molecular formula C52H60Cl2N14O2S2 and a molecular weight of 1048.19 g/mol. Its IUPAC name is N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,12,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10-tetraen-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)-4,5,12,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10-tetraen-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: 123714539
• Molecular Formula: C52H60Cl2N14O2S2
• Molecular Weight: 1048.19 g/mol
• Exact Mass: 1046.38
• IUPAC Name: N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,12,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10-tetraen-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)C1=NN(C)C(C)N12
• InChI: InChI=1S/C52H60Cl2N14O2S2/c1-29-31(3)71-52-45(29)47(34-9-13-36(53)14-10-34)59-41(50-62-65(8)33(5)68(50)52)25-56-44(70)19-20-66-22-21-63(6)27-39(66)23-42-30(2)46-48(35-11-15-37(54)16-12-35)58-40(49-61-60-32(4)67(49)51(46)72-42)24-55-43(69)18-17-38-26-64(7)28-57-38/h9-16,26,28,33,39-41H,17-25,27H2,1-8H3,(H,55,69)(H,56,70)
• InChIKey: IWAGOPUJUMKRRI-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 156.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.19
LogP ≤ 5	7.30
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)-4,5,12,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10-tetraen-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)-4,5,12,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10-tetraen-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 123714539) is N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,12,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10-tetraen-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)-4,5,12,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10-tetraen-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)-4,5,12,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10-tetraen-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)C1=NN(C)C(C)N12.

What is the InChIKey of N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,12,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10-tetraen-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 IWAGOPUJUMKRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60Cl2N14O2S2/c1-29-31(3)71-52-45(29)47(34-9-13-36(53)14-10-34)59-41(50-62-65(8)33(5)68(50)52)25-56-44(70)19-20-66-22-21-63(6)27-39(66)23-42-30(2)46-48(35-11-15-37(54)16-12-35)58-40(49-61-60-32(4)67(49)51(46)72-42)24-55-43(69)18-17-38-26-64(7)28-57-38/h9-16,26,28,33,39-41H,17-25,27H2,1-8H3,(H,55,69)(H,56,70).

What are the key properties of N-[[7-(4-chlorophenyl)-4-[[1-[3-[[7-(4-chlorophenyl)-4,5,12,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10-tetraen-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)-4,5,12,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10-tetraen-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 1048.19 g/mol, XLogP of 7.30, 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)-4,5,12,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10-tetraen-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 123714539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).