N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-4-[[2-[(9S)-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]acetyl]amino]butanamide

C44H46ClIN8O3S — CID 178034638

About N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-4-[[2-[(9S)-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]acetyl]amino]butanamide

N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-4-[[2-[(9S)-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]acetyl]amino]butanamide (PubChem CID 178034638) has the molecular formula C44H46ClIN8O3S and a molecular weight of 929.33 g/mol. Its IUPAC name is N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-4-[[2-[(9S)-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]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-4-[[2-[(9S)-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]acetyl]amino]butanamide
• PubChem CID: 178034638
• Molecular Formula: C44H46ClIN8O3S
• Molecular Weight: 929.33 g/mol
• Exact Mass: 928.21
• IUPAC Name: N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-4-[[2-[(9S)-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]acetyl]amino]butanamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCC(=O)NC1CCN(Cc3cc(C#CCNc4ccccc4)cc(I)c3O)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C44H46ClIN8O3S/c1-27-28(2)58-44-40(27)41(31-13-15-33(45)16-14-31)50-37(43-52-51-29(3)54(43)44)25-39(56)48-20-8-12-38(55)49-35-17-21-53(22-18-35)26-32-23-30(24-36(46)42(32)57)9-7-19-47-34-10-5-4-6-11-34/h4-6,10-11,13-16,23-24,35,37,47,57H,8,12,17-22,25-26H2,1-3H3,(H,48,56)(H,49,55)/t37-/m0/s1
• InChIKey: BQYYBRSYQJPXNS-QNGWXLTQSA-N
• XLogP: 7.64
• TPSA: 136.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.33
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-4-[[2-[(9S)-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]acetyl]amino]butanamide?

The IUPAC name of N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-4-[[2-[(9S)-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]acetyl]amino]butanamide (CID 178034638) is N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-4-[[2-[(9S)-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]acetyl]amino]butanamide.

What is the SMILES notation for N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-4-[[2-[(9S)-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]acetyl]amino]butanamide?

The canonical SMILES for N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-4-[[2-[(9S)-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]acetyl]amino]butanamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCC(=O)NC1CCN(Cc3cc(C#CCNc4ccccc4)cc(I)c3O)CC1)c1nnc(C)n1-2.

What is the InChIKey of N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-4-[[2-[(9S)-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]acetyl]amino]butanamide?

The InChIKey is BQYYBRSYQJPXNS-QNGWXLTQSA-N. The full InChI is InChI=1S/C44H46ClIN8O3S/c1-27-28(2)58-44-40(27)41(31-13-15-33(45)16-14-31)50-37(43-52-51-29(3)54(43)44)25-39(56)48-20-8-12-38(55)49-35-17-21-53(22-18-35)26-32-23-30(24-36(46)42(32)57)9-7-19-47-34-10-5-4-6-11-34/h4-6,10-11,13-16,23-24,35,37,47,57H,8,12,17-22,25-26H2,1-3H3,(H,48,56)(H,49,55)/t37-/m0/s1.

What are the key properties of N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-4-[[2-[(9S)-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]acetyl]amino]butanamide?

N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-4-[[2-[(9S)-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]acetyl]amino]butanamide has a molecular weight of 929.33 g/mol, XLogP of 7.64, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-4-[[2-[(9S)-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]acetyl]amino]butanamide is sourced from PubChem (CID 178034638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).