2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C42H41N3O9 — CID 6732456

IUPAC2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESC=CCNC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2cccc(OCCO)c2)[C@]12C(=O)N(C(=O)OCCOC)c1ccccc12
InChIInChI=1S/C42H41N3O9/c1-3-21-43-38(47)33-35-39(48)54-36(28-15-8-5-9-16-28)34(27-13-6-4-7-14-27)45(35)37(29-17-12-18-30(26-29)52-23-22-46)42(33)31-19-10-11-20-32(31)44(40(42)49)41(50)53-25-24-51-2/h3-20,26,33-37,46H,1,21-25H2,2H3,(H,43,47)/t33-,34-,35-,36+,37+,42-/m1/s1
InChIKeyXOYLYBIOVQJNEM-GRIBLKTHSA-N
MW731.80 g/mol
LogP4.81
Rot. Bonds12

About 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 6732456) has the molecular formula C42H41N3O9 and a molecular weight of 731.80 g/mol. Its IUPAC name is 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
PubChem CID6732456
Molecular FormulaC42H41N3O9
Molecular Weight731.80 g/mol
Exact Mass731.28
IUPAC Name2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESC=CCNC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2cccc(OCCO)c2)[C@]12C(=O)N(C(=O)OCCOC)c1ccccc12
InChIInChI=1S/C42H41N3O9/c1-3-21-43-38(47)33-35-39(48)54-36(28-15-8-5-9-16-28)34(27-13-6-4-7-14-27)45(35)37(29-17-12-18-30(26-29)52-23-22-46)42(33)31-19-10-11-20-32(31)44(40(42)49)41(50)53-25-24-51-2/h3-20,26,33-37,46H,1,21-25H2,2H3,(H,43,47)/t33-,34-,35-,36+,37+,42-/m1/s1
InChIKeyXOYLYBIOVQJNEM-GRIBLKTHSA-N
XLogP4.81
TPSA143.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.80
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 6732456) is 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is C=CCNC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2cccc(OCCO)c2)[C@]12C(=O)N(C(=O)OCCOC)c1ccccc12.
What is the InChIKey of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The InChIKey is XOYLYBIOVQJNEM-GRIBLKTHSA-N. The full InChI is InChI=1S/C42H41N3O9/c1-3-21-43-38(47)33-35-39(48)54-36(28-15-8-5-9-16-28)34(27-13-6-4-7-14-27)45(35)37(29-17-12-18-30(26-29)52-23-22-46)42(33)31-19-10-11-20-32(31)44(40(42)49)41(50)53-25-24-51-2/h3-20,26,33-37,46H,1,21-25H2,2H3,(H,43,47)/t33-,34-,35-,36+,37+,42-/m1/s1.
What are the key properties of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 731.80 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 6732456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).