(3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

C52H51N3O8 — CID 6729164

About (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

(3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (PubChem CID 6729164) has the molecular formula C52H51N3O8 and a molecular weight of 845.99 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.

Molecular Properties

• Compound Name: (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
• PubChem CID: 6729164
• Molecular Formula: C52H51N3O8
• Molecular Weight: 845.99 g/mol
• Exact Mass: 845.37
• IUPAC Name: (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-1',2-dioxo-3',4'-diphenylspiro[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](c3cccc(OCCO)c3)[C@]3(C(=O)Nc4ccc(C#CC5(O)CCCCCC5)cc43)[C@@H](C(=O)NC[C@H](O)c3ccccc3)[C@H]12
• InChI: InChI=1S/C52H51N3O8/c56-29-30-62-39-22-14-21-38(32-39)47-52(40-31-34(23-24-41(40)54-50(52)60)25-28-51(61)26-12-1-2-13-27-51)43(48(58)53-33-42(57)35-15-6-3-7-16-35)45-49(59)63-46(37-19-10-5-11-20-37)44(55(45)47)36-17-8-4-9-18-36/h3-11,14-24,31-32,42-47,56-57,61H,1-2,12-13,26-27,29-30,33H2,(H,53,58)(H,54,60)/t42-,43+,44+,45+,46-,47-,52+/m0/s1
• InChIKey: IGIXJWKYKAFTOZ-WXQIWAMZSA-N
• XLogP: 6.62
• TPSA: 157.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.99
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	5
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 (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The IUPAC name of (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (CID 6729164) is (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-1',2-dioxo-3',4'-diphenylspiro[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 (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The canonical SMILES for (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-1',2-dioxo-3',4'-diphenylspiro[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](c3cccc(OCCO)c3)[C@]3(C(=O)Nc4ccc(C#CC5(O)CCCCCC5)cc43)[C@@H](C(=O)NC[C@H](O)c3ccccc3)[C@H]12.

What is the InChIKey of (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The InChIKey is IGIXJWKYKAFTOZ-WXQIWAMZSA-N. The full InChI is InChI=1S/C52H51N3O8/c56-29-30-62-39-22-14-21-38(32-39)47-52(40-31-34(23-24-41(40)54-50(52)60)25-28-51(61)26-12-1-2-13-27-51)43(48(58)53-33-42(57)35-15-6-3-7-16-35)45-49(59)63-46(37-19-10-5-11-20-37)44(55(45)47)36-17-8-4-9-18-36/h3-11,14-24,31-32,42-47,56-57,61H,1-2,12-13,26-27,29-30,33H2,(H,53,58)(H,54,60)/t42-,43+,44+,45+,46-,47-,52+/m0/s1.

What are the key properties of (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

(3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide has a molecular weight of 845.99 g/mol, XLogP of 6.62, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is sourced from PubChem (CID 6729164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).