(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-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

C54H46N4O8 — CID 6729646

About (3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-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

(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-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 6729646) has the molecular formula C54H46N4O8 and a molecular weight of 878.98 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-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: (3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-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: 6729646
• Molecular Formula: C54H46N4O8
• Molecular Weight: 878.98 g/mol
• Exact Mass: 878.33
• IUPAC Name: (3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-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](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C54H46N4O8/c1-63-41-22-14-34(15-23-41)12-13-35-16-24-43-42(30-35)54(53(62)55-43)46(51(60)57-28-26-56(27-29-57)32-36-17-25-44-45(31-36)65-33-64-44)48-52(61)66-49(38-10-6-3-7-11-38)47(37-8-4-2-5-9-37)58(48)50(54)39-18-20-40(59)21-19-39/h2-11,14-25,30-31,46-50,59H,26-29,32-33H2,1H3,(H,55,62)/t46-,47-,48-,49+,50+,54-/m0/s1
• InChIKey: WJCBQHLWZYVPRL-YJFULZIISA-N
• XLogP: 7.14
• TPSA: 130.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.98
LogP ≤ 5	7.14
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 (3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-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 (3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-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 6729646) is (3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-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 (3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-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 (3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-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](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2ccc(O)cc2)cc1.

What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-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 WJCBQHLWZYVPRL-YJFULZIISA-N. The full InChI is InChI=1S/C54H46N4O8/c1-63-41-22-14-34(15-23-41)12-13-35-16-24-43-42(30-35)54(53(62)55-43)46(51(60)57-28-26-56(27-29-57)32-36-17-25-44-45(31-36)65-33-64-44)48-52(61)66-49(38-10-6-3-7-11-38)47(37-8-4-2-5-9-37)58(48)50(54)39-18-20-40(59)21-19-39/h2-11,14-25,30-31,46-50,59H,26-29,32-33H2,1H3,(H,55,62)/t46-,47-,48-,49+,50+,54-/m0/s1.

What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-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?

(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-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 878.98 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-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 6729646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).