5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-(2-pyridin-2-ylethyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

C53H49N5O6 — CID 4298175

About 5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-(2-pyridin-2-ylethyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-(2-pyridin-2-ylethyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (PubChem CID 4298175) has the molecular formula C53H49N5O6 and a molecular weight of 852.00 g/mol. Its IUPAC name is 5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-(2-pyridin-2-ylethyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-(2-pyridin-2-ylethyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
• PubChem CID: 4298175
• Molecular Formula: C53H49N5O6
• Molecular Weight: 852.00 g/mol
• Exact Mass: 851.37
• IUPAC Name: 5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-(2-pyridin-2-ylethyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
• SMILES: CN(CC#Cc1ccc2c(c1)C1(C(=O)N2)C(C(=O)NCCc2ccccn2)C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C1c1ccccc1OCCO)Cc1ccccc1
• InChI: InChI=1S/C53H49N5O6/c1-57(35-37-16-5-2-6-17-37)31-15-18-36-26-27-43-42(34-36)53(52(62)56-43)45(50(60)55-30-28-40-23-13-14-29-54-40)47-51(61)64-48(39-21-9-4-10-22-39)46(38-19-7-3-8-20-38)58(47)49(53)41-24-11-12-25-44(41)63-33-32-59/h2-14,16-17,19-27,29,34,45-49,59H,28,30-33,35H2,1H3,(H,55,60)(H,56,62)
• InChIKey: DRKVWQHPBIGFSY-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 133.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.00
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-(2-pyridin-2-ylethyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The IUPAC name of 5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-(2-pyridin-2-ylethyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (CID 4298175) is 5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-(2-pyridin-2-ylethyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.

What is the SMILES notation for 5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-(2-pyridin-2-ylethyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The canonical SMILES for 5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-(2-pyridin-2-ylethyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is CN(CC#Cc1ccc2c(c1)C1(C(=O)N2)C(C(=O)NCCc2ccccn2)C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C1c1ccccc1OCCO)Cc1ccccc1.

What is the InChIKey of 5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-(2-pyridin-2-ylethyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The InChIKey is DRKVWQHPBIGFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49N5O6/c1-57(35-37-16-5-2-6-17-37)31-15-18-36-26-27-43-42(34-36)53(52(62)56-43)45(50(60)55-30-28-40-23-13-14-29-54-40)47-51(61)64-48(39-21-9-4-10-22-39)46(38-19-7-3-8-20-38)58(47)49(53)41-24-11-12-25-44(41)63-33-32-59/h2-14,16-17,19-27,29,34,45-49,59H,28,30-33,35H2,1H3,(H,55,60)(H,56,62).

What are the key properties of 5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-(2-pyridin-2-ylethyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-(2-pyridin-2-ylethyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide has a molecular weight of 852.00 g/mol, XLogP of 6.57, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[benzyl(methyl)amino]prop-1-ynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-(2-pyridin-2-ylethyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is sourced from PubChem (CID 4298175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).