(3R,3'R,4'S,6'R,8'S,8'aS)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

C45H37N3O6 — CID 6729645

About (3R,3'R,4'S,6'R,8'S,8'aS)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[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)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (PubChem CID 6729645) has the molecular formula C45H37N3O6 and a molecular weight of 715.81 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[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)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
• PubChem CID: 6729645
• Molecular Formula: C45H37N3O6
• Molecular Weight: 715.81 g/mol
• Exact Mass: 715.27
• IUPAC Name: (3R,3'R,4'S,6'R,8'S,8'aS)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
• SMILES: C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(O)cc2)[C@@]12C(=O)Nc1ccc(C#Cc3ccc(OC)cc3)cc12
• InChI: InChI=1S/C45H37N3O6/c1-3-26-46-42(50)37-39-43(51)54-40(31-12-8-5-9-13-31)38(30-10-6-4-7-11-30)48(39)41(32-19-21-33(49)22-20-32)45(37)35-27-29(18-25-36(35)47-44(45)52)15-14-28-16-23-34(53-2)24-17-28/h3-13,16-25,27,37-41,49H,1,26H2,2H3,(H,46,50)(H,47,52)/t37-,38-,39-,40+,41+,45-/m0/s1
• InChIKey: OBZYJYSLRVCLDG-IQKXDFEWSA-N
• XLogP: 6.37
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.81
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[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)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (CID 6729645) is (3R,3'R,4'S,6'R,8'S,8'aS)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[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)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[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)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(O)cc2)[C@@]12C(=O)Nc1ccc(C#Cc3ccc(OC)cc3)cc12.

What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The InChIKey is OBZYJYSLRVCLDG-IQKXDFEWSA-N. The full InChI is InChI=1S/C45H37N3O6/c1-3-26-46-42(50)37-39-43(51)54-40(31-12-8-5-9-13-31)38(30-10-6-4-7-11-30)48(39)41(32-19-21-33(49)22-20-32)45(37)35-27-29(18-25-36(35)47-44(45)52)15-14-28-16-23-34(53-2)24-17-28/h3-13,16-25,27,37-41,49H,1,26H2,2H3,(H,46,50)(H,47,52)/t37-,38-,39-,40+,41+,45-/m0/s1.

What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[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)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide has a molecular weight of 715.81 g/mol, XLogP of 6.37, 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)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is sourced from PubChem (CID 6729645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).