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

C39H37N3O9 — CID 6732516

IUPAC2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESCOCCOC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(N)=O
InChIInChI=1S/C39H37N3O9/c1-48-22-23-50-38(47)41-28-18-10-9-17-27(28)39(37(41)46)30(35(40)44)32-36(45)51-33(25-14-6-3-7-15-25)31(24-12-4-2-5-13-24)42(32)34(39)26-16-8-11-19-29(26)49-21-20-43/h2-19,30-34,43H,20-23H2,1H3,(H2,40,44)/t30-,31-,32-,33+,34+,39-/m1/s1
InChIKeyNHGOLAYBKLCNOX-DTRGCJQCSA-N
MW691.74 g/mol
LogP3.99
Rot. Bonds10

About 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[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)-8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 6732516) has the molecular formula C39H37N3O9 and a molecular weight of 691.74 g/mol. Its IUPAC name is 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[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)-8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
PubChem CID6732516
Molecular FormulaC39H37N3O9
Molecular Weight691.74 g/mol
Exact Mass691.25
IUPAC Name2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESCOCCOC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(N)=O
InChIInChI=1S/C39H37N3O9/c1-48-22-23-50-38(47)41-28-18-10-9-17-27(28)39(37(41)46)30(35(40)44)32-36(45)51-33(25-14-6-3-7-15-25)31(24-12-4-2-5-13-24)42(32)34(39)26-16-8-11-19-29(26)49-21-20-43/h2-19,30-34,43H,20-23H2,1H3,(H2,40,44)/t30-,31-,32-,33+,34+,39-/m1/s1
InChIKeyNHGOLAYBKLCNOX-DTRGCJQCSA-N
XLogP3.99
TPSA157.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.74
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[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)-8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[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)-8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 6732516) is 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[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)-8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[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)-8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[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(c3ccccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(N)=O.
What is the InChIKey of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The InChIKey is NHGOLAYBKLCNOX-DTRGCJQCSA-N. The full InChI is InChI=1S/C39H37N3O9/c1-48-22-23-50-38(47)41-28-18-10-9-17-27(28)39(37(41)46)30(35(40)44)32-36(45)51-33(25-14-6-3-7-15-25)31(24-12-4-2-5-13-24)42(32)34(39)26-16-8-11-19-29(26)49-21-20-43/h2-19,30-34,43H,20-23H2,1H3,(H2,40,44)/t30-,31-,32-,33+,34+,39-/m1/s1.
What are the key properties of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[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)-8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 691.74 g/mol, XLogP of 3.99, 10 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)-8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 6732516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).