(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid

C43H38N2O7 — CID 6710385

IUPAC(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid
SMILESO=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(C#CC4=CCCCC4)cc31)[C@H]2c1ccc(OCCO)cc1
InChIInChI=1S/C43H38N2O7/c46-24-25-51-32-21-19-31(20-22-32)39-43(33-26-28(18-23-34(33)44-42(43)50)17-16-27-10-4-1-5-11-27)35(40(47)48)37-41(49)52-38(30-14-8-3-9-15-30)36(45(37)39)29-12-6-2-7-13-29/h2-3,6-10,12-15,18-23,26,35-39,46H,1,4-5,11,24-25H2,(H,44,50)(H,47,48)/t35-,36-,37-,38+,39+,43-/m0/s1
InChIKeyFZBGUVIAEDWACI-RGGJFFAYSA-N
MW694.78 g/mol
LogP6.27
Rot. Bonds7

About (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid

(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid (PubChem CID 6710385) has the molecular formula C43H38N2O7 and a molecular weight of 694.78 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid.

Molecular Properties

Compound Name(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid
PubChem CID6710385
Molecular FormulaC43H38N2O7
Molecular Weight694.78 g/mol
Exact Mass694.27
IUPAC Name(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid
SMILESO=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(C#CC4=CCCCC4)cc31)[C@H]2c1ccc(OCCO)cc1
InChIInChI=1S/C43H38N2O7/c46-24-25-51-32-21-19-31(20-22-32)39-43(33-26-28(18-23-34(33)44-42(43)50)17-16-27-10-4-1-5-11-27)35(40(47)48)37-41(49)52-38(30-14-8-3-9-15-30)36(45(37)39)29-12-6-2-7-13-29/h2-3,6-10,12-15,18-23,26,35-39,46H,1,4-5,11,24-25H2,(H,44,50)(H,47,48)/t35-,36-,37-,38+,39+,43-/m0/s1
InChIKeyFZBGUVIAEDWACI-RGGJFFAYSA-N
XLogP6.27
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.78
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 6710415
CID 6710415
CID 6729590
CID 6729590
CID 6729038
CID 6729038
CID 6729064
CID 6729064
CID 6729207
CID 6729207
CID 6729240
CID 6729240
CID 6729328
CID 6729328
CID 6729449
CID 6729449
CID 6729559
CID 6729559
CID 6729593
CID 6729593
CID 6731173
CID 6731173
CID 6731789
CID 6731789

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?
The IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid (CID 6710385) is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid.
What is the SMILES notation for (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?
The canonical SMILES for (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid is O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(C#CC4=CCCCC4)cc31)[C@H]2c1ccc(OCCO)cc1.
What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?
The InChIKey is FZBGUVIAEDWACI-RGGJFFAYSA-N. The full InChI is InChI=1S/C43H38N2O7/c46-24-25-51-32-21-19-31(20-22-32)39-43(33-26-28(18-23-34(33)44-42(43)50)17-16-27-10-4-1-5-11-27)35(40(47)48)37-41(49)52-38(30-14-8-3-9-15-30)36(45(37)39)29-12-6-2-7-13-29/h2-3,6-10,12-15,18-23,26,35-39,46H,1,4-5,11,24-25H2,(H,44,50)(H,47,48)/t35-,36-,37-,38+,39+,43-/m0/s1.
What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?
(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid has a molecular weight of 694.78 g/mol, XLogP of 6.27, 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)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid is sourced from PubChem (CID 6710385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).