(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-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

C48H42N4O5 — CID 6729719

About (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-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

(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-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 6729719) has the molecular formula C48H42N4O5 and a molecular weight of 754.89 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-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: (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-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: 6729719
• Molecular Formula: C48H42N4O5
• Molecular Weight: 754.89 g/mol
• Exact Mass: 754.32
• IUPAC Name: (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-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=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)NCCc1ccccn1)[C@]1(C(=O)Nc3ccc(C#CC4=CCCCC4)cc31)[C@H]2c1ccc(O)cc1
• InChI: InChI=1S/C48H42N4O5/c53-37-24-22-35(23-25-37)44-48(38-30-32(21-26-39(38)51-47(48)56)20-19-31-12-4-1-5-13-31)40(45(54)50-29-27-36-18-10-11-28-49-36)42-46(55)57-43(34-16-8-3-9-17-34)41(52(42)44)33-14-6-2-7-15-33/h2-3,6-12,14-18,21-26,28,30,40-44,53H,1,4-5,13,27,29H2,(H,50,54)(H,51,56)/t40-,41-,42-,43+,44+,48-/m0/s1
• InChIKey: IYXGLJGYHXMGHE-VMCVHYALSA-N
• XLogP: 7.27
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.89
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-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 (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-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 6729719) is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-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 (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-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 (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-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=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)NCCc1ccccn1)[C@]1(C(=O)Nc3ccc(C#CC4=CCCCC4)cc31)[C@H]2c1ccc(O)cc1.

What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-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 IYXGLJGYHXMGHE-VMCVHYALSA-N. The full InChI is InChI=1S/C48H42N4O5/c53-37-24-22-35(23-25-37)44-48(38-30-32(21-26-39(38)51-47(48)56)20-19-31-12-4-1-5-13-31)40(45(54)50-29-27-36-18-10-11-28-49-36)42-46(55)57-43(34-16-8-3-9-17-34)41(52(42)44)33-14-6-2-7-15-33/h2-3,6-12,14-18,21-26,28,30,40-44,53H,1,4-5,13,27,29H2,(H,50,54)(H,51,56)/t40-,41-,42-,43+,44+,48-/m0/s1.

What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-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?

(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-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 754.89 g/mol, XLogP of 7.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-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 6729719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).