5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

C48H43N3O9 — CID 3363259

IUPAC5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
SMILESCC(NC(=O)N1C(=O)C2(c3cc(C#CCCO)ccc31)C(C(=O)O)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1cccc(OCCO)c1)c1ccccc1
InChIInChI=1S/C48H43N3O9/c1-30(32-15-5-2-6-16-32)49-47(58)50-38-24-23-31(14-11-12-25-52)28-37(38)48(46(50)57)39(44(54)55)41-45(56)60-42(34-19-9-4-10-20-34)40(33-17-7-3-8-18-33)51(41)43(48)35-21-13-22-36(29-35)59-27-26-53/h2-10,13,15-24,28-30,39-43,52-53H,12,25-27H2,1H3,(H,49,58)(H,54,55)
InChIKeySUNUPFMUMMDJGE-UHFFFAOYSA-N
MW805.88 g/mol
LogP6.01
Rot. Bonds10

About 5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (PubChem CID 3363259) has the molecular formula C48H43N3O9 and a molecular weight of 805.88 g/mol. Its IUPAC name is 5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.

Molecular Properties

Compound Name5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
PubChem CID3363259
Molecular FormulaC48H43N3O9
Molecular Weight805.88 g/mol
Exact Mass805.30
IUPAC Name5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
SMILESCC(NC(=O)N1C(=O)C2(c3cc(C#CCCO)ccc31)C(C(=O)O)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1cccc(OCCO)c1)c1ccccc1
InChIInChI=1S/C48H43N3O9/c1-30(32-15-5-2-6-16-32)49-47(58)50-38-24-23-31(14-11-12-25-52)28-37(38)48(46(50)57)39(44(54)55)41-45(56)60-42(34-19-9-4-10-20-34)40(33-17-7-3-8-18-33)51(41)43(48)35-21-13-22-36(29-35)59-27-26-53/h2-10,13,15-24,28-30,39-43,52-53H,12,25-27H2,1H3,(H,49,58)(H,54,55)
InChIKeySUNUPFMUMMDJGE-UHFFFAOYSA-N
XLogP6.01
TPSA165.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.88
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?
The IUPAC name of 5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (CID 3363259) is 5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.
What is the SMILES notation for 5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?
The canonical SMILES for 5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is CC(NC(=O)N1C(=O)C2(c3cc(C#CCCO)ccc31)C(C(=O)O)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1cccc(OCCO)c1)c1ccccc1.
What is the InChIKey of 5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?
The InChIKey is SUNUPFMUMMDJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N3O9/c1-30(32-15-5-2-6-16-32)49-47(58)50-38-24-23-31(14-11-12-25-52)28-37(38)48(46(50)57)39(44(54)55)41-45(56)60-42(34-19-9-4-10-20-34)40(33-17-7-3-8-18-33)51(41)43(48)35-21-13-22-36(29-35)59-27-26-53/h2-10,13,15-24,28-30,39-43,52-53H,12,25-27H2,1H3,(H,49,58)(H,54,55).
What are the key properties of 5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?
5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid has a molecular weight of 805.88 g/mol, XLogP of 6.01, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-(1-phenylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is sourced from PubChem (CID 3363259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).