5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

C63H56N8O8 — CID 3654483

About 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (PubChem CID 3654483) has the molecular formula C63H56N8O8 and a molecular weight of 1053.19 g/mol. Its IUPAC name is 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.

Molecular Properties

• Compound Name: 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
• PubChem CID: 3654483
• Molecular Formula: C63H56N8O8
• Molecular Weight: 1053.19 g/mol
• Exact Mass: 1052.42
• IUPAC Name: 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
• SMILES: CC(NC(=O)N1C(=O)C2(c3cc(C#CCn4nnc5ccccc54)ccc31)C(C(=O)Nc1ccc(N3CCOCC3)cc1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1)c1ccccc1
• InChI: InChI=1S/C63H56N8O8/c1-41(43-15-5-2-6-16-43)64-62(76)70-52-32-23-42(14-13-33-69-53-22-12-11-21-51(53)66-67-69)40-50(52)63(61(70)75)54(59(73)65-47-26-28-48(29-27-47)68-34-37-77-38-35-68)56-60(74)79-57(45-19-9-4-10-20-45)55(44-17-7-3-8-18-44)71(56)58(63)46-24-30-49(31-25-46)78-39-36-72/h2-12,15-32,40-41,54-58,72H,33-39H2,1H3,(H,64,76)(H,65,73)
• InChIKey: JSKTUHWLEVBQKS-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 180.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.19
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

The IUPAC name of 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (CID 3654483) is 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.

What is the SMILES notation for 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

The canonical SMILES for 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is CC(NC(=O)N1C(=O)C2(c3cc(C#CCn4nnc5ccccc54)ccc31)C(C(=O)Nc1ccc(N3CCOCC3)cc1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1)c1ccccc1.

What is the InChIKey of 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

The InChIKey is JSKTUHWLEVBQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H56N8O8/c1-41(43-15-5-2-6-16-43)64-62(76)70-52-32-23-42(14-13-33-69-53-22-12-11-21-51(53)66-67-69)40-50(52)63(61(70)75)54(59(73)65-47-26-28-48(29-27-47)68-34-37-77-38-35-68)56-60(74)79-57(45-19-9-4-10-20-45)55(44-17-7-3-8-18-44)71(56)58(63)46-24-30-49(31-25-46)78-39-36-72/h2-12,15-32,40-41,54-58,72H,33-39H2,1H3,(H,64,76)(H,65,73).

What are the key properties of 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide has a molecular weight of 1053.19 g/mol, XLogP of 8.47, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is sourced from PubChem (CID 3654483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).