2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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

C49H43N3O9 — CID 6731980

IUPAC2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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](c2ccc(O)cc2)[C@@]12C(=O)N(C(=O)OCCOC)c1ccc(C#Cc3ccc(OC)cc3)cc12
InChIInChI=1S/C49H43N3O9/c1-4-27-50-45(54)40-42-46(55)61-43(34-13-9-6-10-14-34)41(33-11-7-5-8-12-33)52(42)44(35-20-22-36(53)23-21-35)49(40)38-30-32(16-15-31-17-24-37(59-3)25-18-31)19-26-39(38)51(47(49)56)48(57)60-29-28-58-2/h4-14,17-26,30,40-44,53H,1,27-29H2,2-3H3,(H,50,54)/t40-,41-,42-,43+,44+,49-/m0/s1
InChIKeyPWNIFDRRBARLRL-VVOZKHNKSA-N
MW817.89 g/mol
LogP6.55
Rot. Bonds10

About 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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 (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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 6731980) has the molecular formula C49H43N3O9 and a molecular weight of 817.89 g/mol. Its IUPAC name is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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 (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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 CID6731980
Molecular FormulaC49H43N3O9
Molecular Weight817.89 g/mol
Exact Mass817.30
IUPAC Name2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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](c2ccc(O)cc2)[C@@]12C(=O)N(C(=O)OCCOC)c1ccc(C#Cc3ccc(OC)cc3)cc12
InChIInChI=1S/C49H43N3O9/c1-4-27-50-45(54)40-42-46(55)61-43(34-13-9-6-10-14-34)41(33-11-7-5-8-12-33)52(42)44(35-20-22-36(53)23-21-35)49(40)38-30-32(16-15-31-17-24-37(59-3)25-18-31)19-26-39(38)51(47(49)56)48(57)60-29-28-58-2/h4-14,17-26,30,40-44,53H,1,27-29H2,2-3H3,(H,50,54)/t40-,41-,42-,43+,44+,49-/m0/s1
InChIKeyPWNIFDRRBARLRL-VVOZKHNKSA-N
XLogP6.55
TPSA143.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.89
LogP ≤ 56.55
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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 (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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 6731980) is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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 (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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 (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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](c2ccc(O)cc2)[C@@]12C(=O)N(C(=O)OCCOC)c1ccc(C#Cc3ccc(OC)cc3)cc12.
What is the InChIKey of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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 PWNIFDRRBARLRL-VVOZKHNKSA-N. The full InChI is InChI=1S/C49H43N3O9/c1-4-27-50-45(54)40-42-46(55)61-43(34-13-9-6-10-14-34)41(33-11-7-5-8-12-33)52(42)44(35-20-22-36(53)23-21-35)49(40)38-30-32(16-15-31-17-24-37(59-3)25-18-31)19-26-39(38)51(47(49)56)48(57)60-29-28-58-2/h4-14,17-26,30,40-44,53H,1,27-29H2,2-3H3,(H,50,54)/t40-,41-,42-,43+,44+,49-/m0/s1.
What are the key properties of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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 (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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 817.89 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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 6731980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).