5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide

C61H56N8O6 — CID 3939425

About 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide

5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide (PubChem CID 3939425) has the molecular formula C61H56N8O6 and a molecular weight of 997.17 g/mol. Its IUPAC name is 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide.

Molecular Properties

• Compound Name: 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide
• PubChem CID: 3939425
• Molecular Formula: C61H56N8O6
• Molecular Weight: 997.17 g/mol
• Exact Mass: 996.43
• IUPAC Name: 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide
• SMILES: CC(NC(=O)N1C(=O)C2(c3cc(C#CCN(C)Cc4ccccc4)ccc31)C(C(=O)N1CCN(c3ncccn3)CC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1)c1ccccc1
• InChI: InChI=1S/C61H56N8O6/c1-41(44-20-9-4-10-21-44)64-60(74)68-50-31-26-42(19-15-34-65(2)40-43-17-7-3-8-18-43)39-49(50)61(58(68)73)51(56(71)66-35-37-67(38-36-66)59-62-32-16-33-63-59)53-57(72)75-54(46-24-13-6-14-25-46)52(45-22-11-5-12-23-45)69(53)55(61)47-27-29-48(70)30-28-47/h3-14,16-18,20-33,39,41,51-55,70H,34-38,40H2,1-2H3,(H,64,74)
• InChIKey: YDQLAHQERBFDLK-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 151.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.17
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?

The IUPAC name of 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide (CID 3939425) is 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide.

What is the SMILES notation for 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?

The canonical SMILES for 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide is CC(NC(=O)N1C(=O)C2(c3cc(C#CCN(C)Cc4ccccc4)ccc31)C(C(=O)N1CCN(c3ncccn3)CC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1)c1ccccc1.

What is the InChIKey of 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?

The InChIKey is YDQLAHQERBFDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H56N8O6/c1-41(44-20-9-4-10-21-44)64-60(74)68-50-31-26-42(19-15-34-65(2)40-43-17-7-3-8-18-43)39-49(50)61(58(68)73)51(56(71)66-35-37-67(38-36-66)59-62-32-16-33-63-59)53-57(72)75-54(46-24-13-6-14-25-46)52(45-22-11-5-12-23-45)69(53)55(61)47-27-29-48(70)30-28-47/h3-14,16-18,20-33,39,41,51-55,70H,34-38,40H2,1-2H3,(H,64,74).

What are the key properties of 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?

5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide has a molecular weight of 997.17 g/mol, XLogP of 8.15, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide is sourced from PubChem (CID 3939425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).