(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

C50H48N6O6 — CID 6729696

About (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[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)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (PubChem CID 6729696) has the molecular formula C50H48N6O6 and a molecular weight of 828.97 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[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)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
• PubChem CID: 6729696
• Molecular Formula: C50H48N6O6
• Molecular Weight: 828.97 g/mol
• Exact Mass: 828.36
• IUPAC Name: (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
• SMILES: O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)N1CCN(c3ncccn3)CC1)[C@]1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1ccc(O)cc1
• InChI: InChI=1S/C50H48N6O6/c57-37-19-17-36(18-20-37)44-50(38-32-33(16-21-39(38)53-47(50)60)22-25-49(61)23-9-1-2-10-24-49)40(45(58)54-28-30-55(31-29-54)48-51-26-11-27-52-48)42-46(59)62-43(35-14-7-4-8-15-35)41(56(42)44)34-12-5-3-6-13-34/h3-8,11-21,26-27,32,40-44,57,61H,1-2,9-10,23-24,28-31H2,(H,53,60)/t40-,41-,42-,43+,44+,50-/m0/s1
• InChIKey: UFJBNPITRRNGKJ-BFNUOTARSA-N
• XLogP: 6.24
• TPSA: 148.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.97
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
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)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[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)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (CID 6729696) is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[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)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[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)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)N1CCN(c3ncccn3)CC1)[C@]1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1ccc(O)cc1.

What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?

The InChIKey is UFJBNPITRRNGKJ-BFNUOTARSA-N. The full InChI is InChI=1S/C50H48N6O6/c57-37-19-17-36(18-20-37)44-50(38-32-33(16-21-39(38)53-47(50)60)22-25-49(61)23-9-1-2-10-24-49)40(45(58)54-28-30-55(31-29-54)48-51-26-11-27-52-48)42-46(59)62-43(35-14-7-4-8-15-35)41(56(42)44)34-12-5-3-6-13-34/h3-8,11-21,26-27,32,40-44,57,61H,1-2,9-10,23-24,28-31H2,(H,53,60)/t40-,41-,42-,43+,44+,50-/m0/s1.

What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[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)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[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 828.97 g/mol, XLogP of 6.24, 5 rotatable bonds, 3 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)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[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 6729696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).