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

C58H55N5O8 — CID 4046364

About 8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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]-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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 4046364) has the molecular formula C58H55N5O8 and a molecular weight of 950.10 g/mol. Its IUPAC name is 8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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]-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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: 4046364
• Molecular Formula: C58H55N5O8
• Molecular Weight: 950.10 g/mol
• Exact Mass: 949.41
• IUPAC Name: 8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
• SMILES: CN(CC#Cc1ccc2c(c1)C1(C(=O)N2)C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C1c1ccccc1OCCO)Cc1ccccc1
• InChI: InChI=1S/C58H55N5O8/c1-60(36-40-14-5-2-6-15-40)27-13-16-39-23-25-46-45(34-39)58(57(67)59-46)50(55(65)62-30-28-61(29-31-62)37-41-24-26-48-49(35-41)70-38-69-48)52-56(66)71-53(43-19-9-4-10-20-43)51(42-17-7-3-8-18-42)63(52)54(58)44-21-11-12-22-47(44)68-33-32-64/h2-12,14-15,17-26,34-35,50-54,64H,27-33,36-38H2,1H3,(H,59,67)
• InChIKey: GUCUYHMBKCYBJV-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 133.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.10
LogP ≤ 5	6.89
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]-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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]-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (CID 4046364) is 8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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]-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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]-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is CN(CC#Cc1ccc2c(c1)C1(C(=O)N2)C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C1c1ccccc1OCCO)Cc1ccccc1.

What is the InChIKey of 8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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 GUCUYHMBKCYBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H55N5O8/c1-60(36-40-14-5-2-6-15-40)27-13-16-39-23-25-46-45(34-39)58(57(67)59-46)50(55(65)62-30-28-61(29-31-62)37-41-24-26-48-49(35-41)70-38-69-48)52-56(66)71-53(43-19-9-4-10-20-43)51(42-17-7-3-8-18-42)63(52)54(58)44-21-11-12-22-47(44)68-33-32-64/h2-12,14-15,17-26,34-35,50-54,64H,27-33,36-38H2,1H3,(H,59,67).

What are the key properties of 8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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]-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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 950.10 g/mol, XLogP of 6.89, 12 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]-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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 4046364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).