7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazole-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide

C58H70N8O10S — CID 171638861

About 7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazole-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide

7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazole-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide (PubChem CID 171638861) has the molecular formula C58H70N8O10S and a molecular weight of 1071.31 g/mol. Its IUPAC name is 7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazole-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

• Compound Name: 7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazole-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide
• PubChem CID: 171638861
• Molecular Formula: C58H70N8O10S
• Molecular Weight: 1071.31 g/mol
• Exact Mass: 1070.49
• IUPAC Name: 7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazole-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide
• SMILES: CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OCc4cn(CCOCCOCCOCCOCCNC(=O)c5ccc6c(c5)c5ccc(-c7cccs7)cc5n6CC)nn4)c3)cc2C(=O)N[C@H]2CCCN(C)C2)C1
• InChI: InChI=1S/C58H70N8O10S/c1-5-55(67)64-17-21-75-56-44(36-64)29-42(33-51(56)58(69)60-45-9-7-16-63(3)37-45)43-30-47(70-4)35-48(31-43)76-39-46-38-65(62-61-46)18-20-72-23-25-74-27-26-73-24-22-71-19-15-59-57(68)41-12-14-52-50(32-41)49-13-11-40(54-10-8-28-77-54)34-53(49)66(52)6-2/h8,10-14,28-35,38,45H,5-7,9,15-27,36-37,39H2,1-4H3,(H,59,68)(H,60,69)/t45-/m0/s1
• InChIKey: XHCOUMBAIYFZEA-GWHBCOKCSA-N
• XLogP: 7.84
• TPSA: 182.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.31
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
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 7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazole-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?

The IUPAC name of 7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazole-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide (CID 171638861) is 7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazole-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide.

What is the SMILES notation for 7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazole-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?

The canonical SMILES for 7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazole-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide is CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OCc4cn(CCOCCOCCOCCOCCNC(=O)c5ccc6c(c5)c5ccc(-c7cccs7)cc5n6CC)nn4)c3)cc2C(=O)N[C@H]2CCCN(C)C2)C1.

What is the InChIKey of 7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazole-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?

The InChIKey is XHCOUMBAIYFZEA-GWHBCOKCSA-N. The full InChI is InChI=1S/C58H70N8O10S/c1-5-55(67)64-17-21-75-56-44(36-64)29-42(33-51(56)58(69)60-45-9-7-16-63(3)37-45)43-30-47(70-4)35-48(31-43)76-39-46-38-65(62-61-46)18-20-72-23-25-74-27-26-73-24-22-71-19-15-59-57(68)41-12-14-52-50(32-41)49-13-11-40(54-10-8-28-77-54)34-53(49)66(52)6-2/h8,10-14,28-35,38,45H,5-7,9,15-27,36-37,39H2,1-4H3,(H,59,68)(H,60,69)/t45-/m0/s1.

What are the key properties of 7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazole-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?

7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazole-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide has a molecular weight of 1071.31 g/mol, XLogP of 7.84, 26 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazole-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 171638861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).