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

C59H74N8O10S — CID 171639262

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

7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;9-ethyl-N-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-7-thiophen-2-ylcarbazole-3-carboxamide (PubChem CID 171639262) has the molecular formula C59H74N8O10S and a molecular weight of 1087.35 g/mol. Its IUPAC name is 7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;9-ethyl-N-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-7-thiophen-2-ylcarbazole-3-carboxamide.

Molecular Properties

• Compound Name: 7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;9-ethyl-N-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-7-thiophen-2-ylcarbazole-3-carboxamide
• PubChem CID: 171639262
• Molecular Formula: C59H74N8O10S
• Molecular Weight: 1087.35 g/mol
• Exact Mass: 1086.52
• IUPAC Name: 7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;9-ethyl-N-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-7-thiophen-2-ylcarbazole-3-carboxamide
• SMILES: CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(N)=O)C1.CCn1c2ccc(C(=O)NCCOCCOCCOCCOCCn3cc(CCN4CCCCC4)nn3)cc2c2ccc(-c3cccs3)cc21
• InChI: InChI=1S/C38H50N6O5S.C21H24N2O5/c1-2-44-35-11-9-31(27-34(35)33-10-8-30(28-36(33)44)37-7-6-26-50-37)38(45)39-13-18-46-20-22-48-24-25-49-23-21-47-19-17-43-29-32(40-41-43)12-16-42-14-4-3-5-15-42;1-4-19(24)23-5-6-28-20-15(12-23)7-13(10-18(20)21(22)25)14-8-16(26-2)11-17(9-14)27-3/h6-11,26-29H,2-5,12-25H2,1H3,(H,39,45);7-11H,4-6,12H2,1-3H3,(H2,22,25)
• InChIKey: NAVPADBYYZHVDN-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 195.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.35
LogP ≤ 5	8.26
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)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;9-ethyl-N-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-7-thiophen-2-ylcarbazole-3-carboxamide?

The IUPAC name of 7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;9-ethyl-N-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-7-thiophen-2-ylcarbazole-3-carboxamide (CID 171639262) is 7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;9-ethyl-N-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-7-thiophen-2-ylcarbazole-3-carboxamide.

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

The canonical SMILES for 7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;9-ethyl-N-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-7-thiophen-2-ylcarbazole-3-carboxamide is CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(N)=O)C1.CCn1c2ccc(C(=O)NCCOCCOCCOCCOCCn3cc(CCN4CCCCC4)nn3)cc2c2ccc(-c3cccs3)cc21.

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

The InChIKey is NAVPADBYYZHVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N6O5S.C21H24N2O5/c1-2-44-35-11-9-31(27-34(35)33-10-8-30(28-36(33)44)37-7-6-26-50-37)38(45)39-13-18-46-20-22-48-24-25-49-23-21-47-19-17-43-29-32(40-41-43)12-16-42-14-4-3-5-15-42;1-4-19(24)23-5-6-28-20-15(12-23)7-13(10-18(20)21(22)25)14-8-16(26-2)11-17(9-14)27-3/h6-11,26-29H,2-5,12-25H2,1H3,(H,39,45);7-11H,4-6,12H2,1-3H3,(H2,22,25).

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

7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;9-ethyl-N-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-7-thiophen-2-ylcarbazole-3-carboxamide has a molecular weight of 1087.35 g/mol, XLogP of 8.26, 26 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;9-ethyl-N-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-7-thiophen-2-ylcarbazole-3-carboxamide is sourced from PubChem (CID 171639262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).