(3S,4R,6S,7S,8R,8aR)-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

C61H54N4O9 — CID 6730454

About (3S,4R,6S,7S,8R,8aR)-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

(3S,4R,6S,7S,8R,8aR)-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (PubChem CID 6730454) has the molecular formula C61H54N4O9 and a molecular weight of 987.12 g/mol. Its IUPAC name is (3S,4R,6S,7S,8R,8aR)-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-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: (3S,4R,6S,7S,8R,8aR)-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
• PubChem CID: 6730454
• Molecular Formula: C61H54N4O9
• Molecular Weight: 987.12 g/mol
• Exact Mass: 986.39
• IUPAC Name: (3S,4R,6S,7S,8R,8aR)-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
• SMILES: COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@H](C)c3ccccc3)[C@H](c3ccccc3OCCO)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1
• InChI: InChI=1S/C61H54N4O9/c1-39(42-17-7-3-8-18-42)63-60(71)64-49-34-31-41(28-27-40-29-32-46(72-2)33-30-40)37-48(49)61(59(64)70)52(57(68)62-38-50(67)43-19-9-4-10-20-43)54-58(69)74-55(45-23-13-6-14-24-45)53(44-21-11-5-12-22-44)65(54)56(61)47-25-15-16-26-51(47)73-36-35-66/h3-26,29-34,37,39,50,52-56,66-67H,35-36,38H2,1-2H3,(H,62,68)(H,63,71)/t39-,50+,52-,53-,54-,55+,56+,61-/m1/s1
• InChIKey: UZQNTLRNUHORNN-VEXWHDABSA-N
• XLogP: 8.45
• TPSA: 166.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.12
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S,7S,8R,8aR)-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-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 (3S,4R,6S,7S,8R,8aR)-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (CID 6730454) is (3S,4R,6S,7S,8R,8aR)-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-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 (3S,4R,6S,7S,8R,8aR)-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-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 (3S,4R,6S,7S,8R,8aR)-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@H](C)c3ccccc3)[C@H](c3ccccc3OCCO)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1.

What is the InChIKey of (3S,4R,6S,7S,8R,8aR)-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-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 UZQNTLRNUHORNN-VEXWHDABSA-N. The full InChI is InChI=1S/C61H54N4O9/c1-39(42-17-7-3-8-18-42)63-60(71)64-49-34-31-41(28-27-40-29-32-46(72-2)33-30-40)37-48(49)61(59(64)70)52(57(68)62-38-50(67)43-19-9-4-10-20-43)54-58(69)74-55(45-23-13-6-14-24-45)53(44-21-11-5-12-22-44)65(54)56(61)47-25-15-16-26-51(47)73-36-35-66/h3-26,29-34,37,39,50,52-56,66-67H,35-36,38H2,1-2H3,(H,62,68)(H,63,71)/t39-,50+,52-,53-,54-,55+,56+,61-/m1/s1.

What are the key properties of (3S,4R,6S,7S,8R,8aR)-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

(3S,4R,6S,7S,8R,8aR)-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-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 987.12 g/mol, XLogP of 8.45, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6S,7S,8R,8aR)-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-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 6730454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).