(3S,3'S,4'R,6'S,8'R)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-N-methoxy-N-methyl-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

C41H39N3O8 — CID 6710323

About (3S,3'S,4'R,6'S,8'R)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-N-methoxy-N-methyl-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)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-N-methoxy-N-methyl-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 6710323) has the molecular formula C41H39N3O8 and a molecular weight of 701.78 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-N-methoxy-N-methyl-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)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-N-methoxy-N-methyl-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: 6710323
• Molecular Formula: C41H39N3O8
• Molecular Weight: 701.78 g/mol
• Exact Mass: 701.27
• IUPAC Name: (3S,3'S,4'R,6'S,8'R)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-N-methoxy-N-methyl-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: CON(C)C(=O)[C@H]1C2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCO)cc2)[C@]12C(=O)Nc1ccc(C#CCCO)cc12
• InChI: InChI=1S/C41H39N3O8/c1-43(50-2)38(47)33-35-39(48)52-36(28-14-7-4-8-15-28)34(27-12-5-3-6-13-27)44(35)37(29-17-19-30(20-18-29)51-24-23-46)41(33)31-25-26(11-9-10-22-45)16-21-32(31)42-40(41)49/h3-8,12-21,25,33-37,45-46H,10,22-24H2,1-2H3,(H,42,49)/t33-,34-,35?,36+,37+,41-/m1/s1
• InChIKey: MYMSUTVGSXONAL-NKAGQSSQSA-N
• XLogP: 4.08
• TPSA: 137.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.78
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-N-methoxy-N-methyl-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)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-N-methoxy-N-methyl-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 6710323) is (3S,3'S,4'R,6'S,8'R)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-N-methoxy-N-methyl-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)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-N-methoxy-N-methyl-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)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-N-methoxy-N-methyl-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 CON(C)C(=O)[C@H]1C2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCO)cc2)[C@]12C(=O)Nc1ccc(C#CCCO)cc12.

What is the InChIKey of (3S,3'S,4'R,6'S,8'R)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-N-methoxy-N-methyl-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 MYMSUTVGSXONAL-NKAGQSSQSA-N. The full InChI is InChI=1S/C41H39N3O8/c1-43(50-2)38(47)33-35-39(48)52-36(28-14-7-4-8-15-28)34(27-12-5-3-6-13-27)44(35)37(29-17-19-30(20-18-29)51-24-23-46)41(33)31-25-26(11-9-10-22-45)16-21-32(31)42-40(41)49/h3-8,12-21,25,33-37,45-46H,10,22-24H2,1-2H3,(H,42,49)/t33-,34-,35?,36+,37+,41-/m1/s1.

What are the key properties of (3S,3'S,4'R,6'S,8'R)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-N-methoxy-N-methyl-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)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-N-methoxy-N-methyl-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 701.78 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 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)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-N-methoxy-N-methyl-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 6710323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).