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

C51H43N7O6 — CID 5242957

About 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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 5242957) has the molecular formula C51H43N7O6 and a molecular weight of 849.95 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-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-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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: 5242957
• Molecular Formula: C51H43N7O6
• Molecular Weight: 849.95 g/mol
• Exact Mass: 849.33
• IUPAC Name: 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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: O=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)NCCc1ccccn1)C1(C(=O)Nc3ccc(C#CCn4nnc5ccccc54)cc31)C2c1ccc(OCCO)cc1
• InChI: InChI=1S/C51H43N7O6/c59-30-31-63-38-23-21-36(22-24-38)47-51(39-32-33(20-25-40(39)54-50(51)62)12-11-29-57-42-19-8-7-18-41(42)55-56-57)43(48(60)53-28-26-37-17-9-10-27-52-37)45-49(61)64-46(35-15-5-2-6-16-35)44(58(45)47)34-13-3-1-4-14-34/h1-10,13-25,27,32,43-47,59H,26,28-31H2,(H,53,60)(H,54,62)
• InChIKey: OORFQBYJRJTFEN-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 160.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.95
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
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 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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 5242957) is 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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 O=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)NCCc1ccccn1)C1(C(=O)Nc3ccc(C#CCn4nnc5ccccc54)cc31)C2c1ccc(OCCO)cc1.

What is the InChIKey of 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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 OORFQBYJRJTFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H43N7O6/c59-30-31-63-38-23-21-36(22-24-38)47-51(39-32-33(20-25-40(39)54-50(51)62)12-11-29-57-42-19-8-7-18-41(42)55-56-57)43(48(60)53-28-26-37-17-9-10-27-52-37)45-49(61)64-46(35-15-5-2-6-16-35)44(58(45)47)34-13-3-1-4-14-34/h1-10,13-25,27,32,43-47,59H,26,28-31H2,(H,53,60)(H,54,62).

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-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-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(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 849.95 g/mol, XLogP of 5.88, 11 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-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 5242957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).