2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-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

C50H48N4O9 — CID 6731888

IUPAC2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-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(c3cc(C#CCN(C)Cc4ccccc4)ccc31)[C@H](C(N)=O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO
InChIInChI=1S/C50H48N4O9/c1-52(32-34-15-6-3-7-16-34)26-14-17-33-24-25-39-38(31-33)50(48(58)53(39)49(59)62-30-29-60-2)41(46(51)56)43-47(57)63-44(36-20-10-5-11-21-36)42(35-18-8-4-9-19-35)54(43)45(50)37-22-12-13-23-40(37)61-28-27-55/h3-13,15-16,18-25,31,41-45,55H,26-30,32H2,1-2H3,(H2,51,56)/t41-,42-,43-,44+,45+,50-/m0/s1
InChIKeyBQOOMIQOINOIDE-CZOQXRNFSA-N
MW848.95 g/mol
LogP5.47
Rot. Bonds13

About 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-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 (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-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 6731888) has the molecular formula C50H48N4O9 and a molecular weight of 848.95 g/mol. Its IUPAC name is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-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 (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-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 CID6731888
Molecular FormulaC50H48N4O9
Molecular Weight848.95 g/mol
Exact Mass848.34
IUPAC Name2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-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(c3cc(C#CCN(C)Cc4ccccc4)ccc31)[C@H](C(N)=O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO
InChIInChI=1S/C50H48N4O9/c1-52(32-34-15-6-3-7-16-34)26-14-17-33-24-25-39-38(31-33)50(48(58)53(39)49(59)62-30-29-60-2)41(46(51)56)43-47(57)63-44(36-20-10-5-11-21-36)42(35-18-8-4-9-19-35)54(43)45(50)37-22-12-13-23-40(37)61-28-27-55/h3-13,15-16,18-25,31,41-45,55H,26-30,32H2,1-2H3,(H2,51,56)/t41-,42-,43-,44+,45+,50-/m0/s1
InChIKeyBQOOMIQOINOIDE-CZOQXRNFSA-N
XLogP5.47
TPSA161.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.95
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-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 (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-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 (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-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 6731888) is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-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 (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-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 (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-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(c3cc(C#CCN(C)Cc4ccccc4)ccc31)[C@H](C(N)=O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO.
What is the InChIKey of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-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 BQOOMIQOINOIDE-CZOQXRNFSA-N. The full InChI is InChI=1S/C50H48N4O9/c1-52(32-34-15-6-3-7-16-34)26-14-17-33-24-25-39-38(31-33)50(48(58)53(39)49(59)62-30-29-60-2)41(46(51)56)43-47(57)63-44(36-20-10-5-11-21-36)42(35-18-8-4-9-19-35)54(43)45(50)37-22-12-13-23-40(37)61-28-27-55/h3-13,15-16,18-25,31,41-45,55H,26-30,32H2,1-2H3,(H2,51,56)/t41-,42-,43-,44+,45+,50-/m0/s1.
What are the key properties of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-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 (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-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 848.95 g/mol, XLogP of 5.47, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-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 6731888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).