(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

C55H49N3O9 — CID 6729038

About (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (PubChem CID 6729038) has the molecular formula C55H49N3O9 and a molecular weight of 896.01 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione.

Molecular Properties

• Compound Name: (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
• PubChem CID: 6729038
• Molecular Formula: C55H49N3O9
• Molecular Weight: 896.01 g/mol
• Exact Mass: 895.35
• IUPAC Name: (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
• SMILES: COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](c3ccc(OCCO)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1
• InChI: InChI=1S/C55H49N3O9/c1-63-41-21-16-34(17-22-41)14-15-35-18-25-44-43(30-35)55(54(62)56-44)47(52(60)57-27-26-39-31-45(64-2)46(65-3)32-40(39)33-57)49-53(61)67-50(37-12-8-5-9-13-37)48(36-10-6-4-7-11-36)58(49)51(55)38-19-23-42(24-20-38)66-29-28-59/h4-13,16-25,30-32,47-51,59H,26-29,33H2,1-3H3,(H,56,62)/t47-,48-,49-,50+,51+,55-/m1/s1
• InChIKey: RKZHAKBSCCRTSX-RXUISWLBSA-N
• XLogP: 7.34
• TPSA: 136.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.01
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?

The IUPAC name of (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (CID 6729038) is (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione.

What is the SMILES notation for (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?

The canonical SMILES for (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](c3ccc(OCCO)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1.

What is the InChIKey of (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?

The InChIKey is RKZHAKBSCCRTSX-RXUISWLBSA-N. The full InChI is InChI=1S/C55H49N3O9/c1-63-41-21-16-34(17-22-41)14-15-35-18-25-44-43(30-35)55(54(62)56-44)47(52(60)57-27-26-39-31-45(64-2)46(65-3)32-40(39)33-57)49-53(61)67-50(37-12-8-5-9-13-37)48(36-10-6-4-7-11-36)58(49)51(55)38-19-23-42(24-20-38)66-29-28-59/h4-13,16-25,30-32,47-51,59H,26-29,33H2,1-3H3,(H,56,62)/t47-,48-,49-,50+,51+,55-/m1/s1.

What are the key properties of (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?

(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione has a molecular weight of 896.01 g/mol, XLogP of 7.34, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is sourced from PubChem (CID 6729038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).