5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

C51H46N6O10 — CID 3292718

About 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (PubChem CID 3292718) has the molecular formula C51H46N6O10 and a molecular weight of 902.96 g/mol. Its IUPAC name is 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.

Molecular Properties

• Compound Name: 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
• PubChem CID: 3292718
• Molecular Formula: C51H46N6O10
• Molecular Weight: 902.96 g/mol
• Exact Mass: 902.33
• IUPAC Name: 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
• SMILES: COC(=O)C(NC(=O)N1C(=O)C2(c3cc(C#CCn4nnc5ccccc54)ccc31)C(C(=O)O)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1)C(C)C
• InChI: InChI=1S/C51H46N6O10/c1-30(2)41(47(61)65-3)52-50(64)56-38-25-20-31(13-12-26-55-39-19-11-10-18-37(39)53-54-55)29-36(38)51(49(56)63)40(46(59)60)43-48(62)67-44(33-16-8-5-9-17-33)42(32-14-6-4-7-15-32)57(43)45(51)34-21-23-35(24-22-34)66-28-27-58/h4-11,14-25,29-30,40-45,58H,26-28H2,1-3H3,(H,52,64)(H,59,60)
• InChIKey: JRBYJVGQJYLXTM-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 202.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.96
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (CID 3292718) is 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is COC(=O)C(NC(=O)N1C(=O)C2(c3cc(C#CCn4nnc5ccccc54)ccc31)C(C(=O)O)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1)C(C)C.

What is the InChIKey of 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?

The InChIKey is JRBYJVGQJYLXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46N6O10/c1-30(2)41(47(61)65-3)52-50(64)56-38-25-20-31(13-12-26-55-39-19-11-10-18-37(39)53-54-55)29-36(38)51(49(56)63)40(46(59)60)43-48(62)67-44(33-16-8-5-9-17-33)42(32-14-6-4-7-15-32)57(43)45(51)34-21-23-35(24-22-34)66-28-27-58/h4-11,14-25,29-30,40-45,58H,26-28H2,1-3H3,(H,52,64)(H,59,60).

What are the key properties of 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid has a molecular weight of 902.96 g/mol, XLogP of 5.51, 11 rotatable bonds, 3 hydrogen bond donors, and 13 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'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is sourced from PubChem (CID 3292718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).