2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-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'-carboxylate

C56H53N7O8 — CID 6730971

About 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-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'-carboxylate

2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-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'-carboxylate (PubChem CID 6730971) has the molecular formula C56H53N7O8 and a molecular weight of 952.08 g/mol. Its IUPAC name is 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-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'-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-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'-carboxylate
• PubChem CID: 6730971
• Molecular Formula: C56H53N7O8
• Molecular Weight: 952.08 g/mol
• Exact Mass: 951.40
• IUPAC Name: 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-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'-carboxylate
• SMILES: COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCN(C)Cc4ccccc4)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C56H53N7O8/c1-59(37-39-14-6-3-7-15-39)29-12-16-38-21-26-45-44(36-38)56(53(67)62(45)55(68)70-35-34-69-2)46(51(65)60-30-32-61(33-31-60)54-57-27-13-28-58-54)48-52(66)71-49(41-19-10-5-11-20-41)47(40-17-8-4-9-18-40)63(48)50(56)42-22-24-43(64)25-23-42/h3-11,13-15,17-28,36,46-50,64H,29-35,37H2,1-2H3/t46-,47-,48-,49+,50+,56-/m1/s1
• InChIKey: UDHUZPBHRMERAJ-IEGQRRDXSA-N
• XLogP: 6.46
• TPSA: 158.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.08
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-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'-carboxylate?

The IUPAC name of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-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'-carboxylate (CID 6730971) is 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-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'-carboxylate.

What is the SMILES notation for 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-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'-carboxylate?

The canonical SMILES for 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-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'-carboxylate is COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCN(C)Cc4ccccc4)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCN(c2ncccn2)CC1.

What is the InChIKey of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-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'-carboxylate?

The InChIKey is UDHUZPBHRMERAJ-IEGQRRDXSA-N. The full InChI is InChI=1S/C56H53N7O8/c1-59(37-39-14-6-3-7-15-39)29-12-16-38-21-26-45-44(36-38)56(53(67)62(45)55(68)70-35-34-69-2)46(51(65)60-30-32-61(33-31-60)54-57-27-13-28-58-54)48-52(66)71-49(41-19-10-5-11-20-41)47(40-17-8-4-9-18-40)63(48)50(56)42-22-24-43(64)25-23-42/h3-11,13-15,17-28,36,46-50,64H,29-35,37H2,1-2H3/t46-,47-,48-,49+,50+,56-/m1/s1.

What are the key properties of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-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'-carboxylate?

2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-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'-carboxylate has a molecular weight of 952.08 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-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'-carboxylate is sourced from PubChem (CID 6730971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).