5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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

C51H48N6O6 — CID 3620173

IUPAC5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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
SMILESO=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)N1CCN(c3ncccn3)CC1)C1(C(=O)Nc3ccc(C#CC4=CCCCC4)cc31)C2c1cccc(OCCO)c1
InChIInChI=1S/C51H48N6O6/c58-30-31-62-39-19-10-18-38(33-39)46-51(40-32-35(22-23-41(40)54-49(51)61)21-20-34-12-4-1-5-13-34)42(47(59)55-26-28-56(29-27-55)50-52-24-11-25-53-50)44-48(60)63-45(37-16-8-3-9-17-37)43(57(44)46)36-14-6-2-7-15-36/h2-3,6-12,14-19,22-25,32-33,42-46,58H,1,4-5,13,26-31H2,(H,54,61)
InChIKeyLBMONMCYJQIMAP-UHFFFAOYSA-N
MW840.98 g/mol
LogP6.32
Rot. Bonds8

About 5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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

5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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 3620173) has the molecular formula C51H48N6O6 and a molecular weight of 840.98 g/mol. Its IUPAC name is 5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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 Name5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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 CID3620173
Molecular FormulaC51H48N6O6
Molecular Weight840.98 g/mol
Exact Mass840.36
IUPAC Name5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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
SMILESO=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)N1CCN(c3ncccn3)CC1)C1(C(=O)Nc3ccc(C#CC4=CCCCC4)cc31)C2c1cccc(OCCO)c1
InChIInChI=1S/C51H48N6O6/c58-30-31-62-39-19-10-18-38(33-39)46-51(40-32-35(22-23-41(40)54-49(51)61)21-20-34-12-4-1-5-13-34)42(47(59)55-26-28-56(29-27-55)50-52-24-11-25-53-50)44-48(60)63-45(37-16-8-3-9-17-37)43(57(44)46)36-14-6-2-7-15-36/h2-3,6-12,14-19,22-25,32-33,42-46,58H,1,4-5,13,26-31H2,(H,54,61)
InChIKeyLBMONMCYJQIMAP-UHFFFAOYSA-N
XLogP6.32
TPSA137.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.98
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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 5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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 3620173) is 5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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 5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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 5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)N1CCN(c3ncccn3)CC1)C1(C(=O)Nc3ccc(C#CC4=CCCCC4)cc31)C2c1cccc(OCCO)c1.
What is the InChIKey of 5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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 LBMONMCYJQIMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N6O6/c58-30-31-62-39-19-10-18-38(33-39)46-51(40-32-35(22-23-41(40)54-49(51)61)21-20-34-12-4-1-5-13-34)42(47(59)55-26-28-56(29-27-55)50-52-24-11-25-53-50)44-48(60)63-45(37-16-8-3-9-17-37)43(57(44)46)36-14-6-2-7-15-36/h2-3,6-12,14-19,22-25,32-33,42-46,58H,1,4-5,13,26-31H2,(H,54,61).
What are the key properties of 5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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?
5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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 840.98 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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 3620173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).