(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-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

C53H46N4O8 — CID 6730154

About (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-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-[3-(2-hydroxyethoxy)phenyl]-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 6730154) has the molecular formula C53H46N4O8 and a molecular weight of 866.97 g/mol. Its IUPAC name is (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-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-[3-(2-hydroxyethoxy)phenyl]-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: 6730154
• Molecular Formula: C53H46N4O8
• Molecular Weight: 866.97 g/mol
• Exact Mass: 866.33
• IUPAC Name: (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-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](c3cccc(OCCO)c3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(N)=O)cc1
• InChI: InChI=1S/C53H46N4O8/c1-33(36-13-6-3-7-14-36)55-52(62)56-43-28-25-35(22-21-34-23-26-40(63-2)27-24-34)31-42(43)53(51(56)61)44(49(54)59)46-50(60)65-47(38-17-10-5-11-18-38)45(37-15-8-4-9-16-37)57(46)48(53)39-19-12-20-41(32-39)64-30-29-58/h3-20,23-28,31-33,44-48,58H,29-30H2,1-2H3,(H2,54,59)(H,55,62)/t33-,44-,45-,46-,47+,48+,53-/m1/s1
• InChIKey: VWCCJJCODVBLHD-SYGYIUSKSA-N
• XLogP: 7.09
• TPSA: 160.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.97
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[3-(2-hydroxyethoxy)phenyl]-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-[3-(2-hydroxyethoxy)phenyl]-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 6730154) is (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-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-[3-(2-hydroxyethoxy)phenyl]-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-[3-(2-hydroxyethoxy)phenyl]-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](c3cccc(OCCO)c3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(N)=O)cc1.

What is the InChIKey of (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-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 VWCCJJCODVBLHD-SYGYIUSKSA-N. The full InChI is InChI=1S/C53H46N4O8/c1-33(36-13-6-3-7-14-36)55-52(62)56-43-28-25-35(22-21-34-23-26-40(63-2)27-24-34)31-42(43)53(51(56)61)44(49(54)59)46-50(60)65-47(38-17-10-5-11-18-38)45(37-15-8-4-9-16-37)57(46)48(53)39-19-12-20-41(32-39)64-30-29-58/h3-20,23-28,31-33,44-48,58H,29-30H2,1-2H3,(H2,54,59)(H,55,62)/t33-,44-,45-,46-,47+,48+,53-/m1/s1.

What are the key properties of (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-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-[3-(2-hydroxyethoxy)phenyl]-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 866.97 g/mol, XLogP of 7.09, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-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 6730154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).