8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

C56H50N4O9 — CID 4620203

About 8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (PubChem CID 4620203) has the molecular formula C56H50N4O9 and a molecular weight of 923.03 g/mol. Its IUPAC name is 8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione.

Molecular Properties

• Compound Name: 8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
• PubChem CID: 4620203
• Molecular Formula: C56H50N4O9
• Molecular Weight: 923.03 g/mol
• Exact Mass: 922.36
• IUPAC Name: 8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
• SMILES: COc1ccc(C#Cc2ccc3c(c2)C2(C(=O)N3)C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C3C(=O)OC(c4ccccc4)C(c4ccccc4)N3C2c2cccc(OCCO)c2)cc1
• InChI: InChI=1S/C56H50N4O9/c1-65-42-21-17-36(18-22-42)15-16-37-19-23-45-44(31-37)56(55(64)57-45)48(53(62)59-27-25-58(26-28-59)34-38-20-24-46-47(32-38)68-35-67-46)50-54(63)69-51(40-11-6-3-7-12-40)49(39-9-4-2-5-10-39)60(50)52(56)41-13-8-14-43(33-41)66-30-29-61/h2-14,17-24,31-33,48-52,61H,25-30,34-35H2,1H3,(H,57,64)
• InChIKey: OBDLHDMXTXYECK-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 139.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.03
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?

The IUPAC name of 8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (CID 4620203) is 8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione.

What is the SMILES notation for 8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?

The canonical SMILES for 8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is COc1ccc(C#Cc2ccc3c(c2)C2(C(=O)N3)C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C3C(=O)OC(c4ccccc4)C(c4ccccc4)N3C2c2cccc(OCCO)c2)cc1.

What is the InChIKey of 8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?

The InChIKey is OBDLHDMXTXYECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50N4O9/c1-65-42-21-17-36(18-22-42)15-16-37-19-23-45-44(31-37)56(55(64)57-45)48(53(62)59-27-25-58(26-28-59)34-38-20-24-46-47(32-38)68-35-67-46)50-54(63)69-51(40-11-6-3-7-12-40)49(39-9-4-2-5-10-39)60(50)52(56)41-13-8-14-43(33-41)66-30-29-61/h2-14,17-24,31-33,48-52,61H,25-30,34-35H2,1H3,(H,57,64).

What are the key properties of 8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?

8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione has a molecular weight of 923.03 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is sourced from PubChem (CID 4620203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).