7-(3,5-dimethoxyphenyl)-N-[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide

C59H74N8O9S — CID 171638761

About 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide

7-(3,5-dimethoxyphenyl)-N-[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide (PubChem CID 171638761) has the molecular formula C59H74N8O9S and a molecular weight of 1071.35 g/mol. Its IUPAC name is 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

• Compound Name: 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide
• PubChem CID: 171638761
• Molecular Formula: C59H74N8O9S
• Molecular Weight: 1071.35 g/mol
• Exact Mass: 1070.53
• IUPAC Name: 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide
• SMILES: CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)N[C@H]2CCCN(CCc3cn(CCOCCOCCOCCOCCNCc4ccc5c(c4)c4ccc(-c6cccs6)cc4n5CC)nn3)C2)C1
• InChI: InChI=1S/C59H74N8O9S/c1-5-57(68)65-19-23-76-58-46(39-65)32-44(45-33-49(70-3)37-50(34-45)71-4)35-53(58)59(69)61-47-9-7-17-64(40-47)18-15-48-41-66(63-62-48)20-22-73-25-27-75-29-28-74-26-24-72-21-16-60-38-42-11-14-54-52(31-42)51-13-12-43(56-10-8-30-77-56)36-55(51)67(54)6-2/h8,10-14,30-37,41,47,60H,5-7,9,15-29,38-40H2,1-4H3,(H,61,69)/t47-/m0/s1
• InChIKey: VTLBVMXCSGVUFT-MFERNQICSA-N
• XLogP: 8.24
• TPSA: 164.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.35
LogP ≤ 5	8.24
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-(3,5-dimethoxyphenyl)-N-[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?

The IUPAC name of 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide (CID 171638761) is 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide.

What is the SMILES notation for 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?

The canonical SMILES for 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide is CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)N[C@H]2CCCN(CCc3cn(CCOCCOCCOCCOCCNCc4ccc5c(c4)c4ccc(-c6cccs6)cc4n5CC)nn3)C2)C1.

What is the InChIKey of 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?

The InChIKey is VTLBVMXCSGVUFT-MFERNQICSA-N. The full InChI is InChI=1S/C59H74N8O9S/c1-5-57(68)65-19-23-76-58-46(39-65)32-44(45-33-49(70-3)37-50(34-45)71-4)35-53(58)59(69)61-47-9-7-17-64(40-47)18-15-48-41-66(63-62-48)20-22-73-25-27-75-29-28-74-26-24-72-21-16-60-38-42-11-14-54-52(31-42)51-13-12-43(56-10-8-30-77-56)36-55(51)67(54)6-2/h8,10-14,30-37,41,47,60H,5-7,9,15-29,38-40H2,1-4H3,(H,61,69)/t47-/m0/s1.

What are the key properties of 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?

7-(3,5-dimethoxyphenyl)-N-[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide has a molecular weight of 1071.35 g/mol, XLogP of 8.24, 28 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-[2-[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 171638761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).