5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(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

C53H44N6O8 — CID 3292719

IUPAC5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(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#CCn4nnc5ccccc54)ccc31)C(C(=O)O)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1)c1ccccc1
InChIInChI=1S/C53H44N6O8/c1-33(35-15-5-2-6-16-35)54-52(65)58-42-28-23-34(14-13-29-57-43-22-12-11-21-41(43)55-56-57)32-40(42)53(51(58)64)44(49(61)62)46-50(63)67-47(37-19-9-4-10-20-37)45(36-17-7-3-8-18-36)59(46)48(53)38-24-26-39(27-25-38)66-31-30-60/h2-12,15-28,32-33,44-48,60H,29-31H2,1H3,(H,54,65)(H,61,62)
InChIKeyZAGGKVPLVMJXDP-UHFFFAOYSA-N
MW892.97 g/mol
LogP7.07
Rot. Bonds10

About 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(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'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(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 3292719) has the molecular formula C53H44N6O8 and a molecular weight of 892.97 g/mol. Its IUPAC name is 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(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'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(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 CID3292719
Molecular FormulaC53H44N6O8
Molecular Weight892.97 g/mol
Exact Mass892.32
IUPAC Name5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(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#CCn4nnc5ccccc54)ccc31)C(C(=O)O)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1)c1ccccc1
InChIInChI=1S/C53H44N6O8/c1-33(35-15-5-2-6-16-35)54-52(65)58-42-28-23-34(14-13-29-57-43-22-12-11-21-41(43)55-56-57)32-40(42)53(51(58)64)44(49(61)62)46-50(63)67-47(37-19-9-4-10-20-37)45(36-17-7-3-8-18-36)59(46)48(53)38-24-26-39(27-25-38)66-31-30-60/h2-12,15-28,32-33,44-48,60H,29-31H2,1H3,(H,54,65)(H,61,62)
InChIKeyZAGGKVPLVMJXDP-UHFFFAOYSA-N
XLogP7.07
TPSA176.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.97
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(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'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(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'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(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 3292719) is 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(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'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(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'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(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#CCn4nnc5ccccc54)ccc31)C(C(=O)O)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1)c1ccccc1.
What is the InChIKey of 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(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 ZAGGKVPLVMJXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44N6O8/c1-33(35-15-5-2-6-16-35)54-52(65)58-42-28-23-34(14-13-29-57-43-22-12-11-21-41(43)55-56-57)32-40(42)53(51(58)64)44(49(61)62)46-50(63)67-47(37-19-9-4-10-20-37)45(36-17-7-3-8-18-36)59(46)48(53)38-24-26-39(27-25-38)66-31-30-60/h2-12,15-28,32-33,44-48,60H,29-31H2,1H3,(H,54,65)(H,61,62).
What are the key properties of 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(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'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(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 892.97 g/mol, XLogP of 7.07, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(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 3292719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).