5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(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

C44H42N2O8 — CID 3283711

IUPAC5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(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=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)O)C1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)C2c1cccc(OCCO)c1
InChIInChI=1S/C44H42N2O8/c47-24-25-53-32-17-11-16-31(27-32)39-44(33-26-28(18-19-34(33)45-42(44)51)20-23-43(52)21-9-1-2-10-22-43)35(40(48)49)37-41(50)54-38(30-14-7-4-8-15-30)36(46(37)39)29-12-5-3-6-13-29/h3-8,11-19,26-27,35-39,47,52H,1-2,9-10,21-22,24-25H2,(H,45,51)(H,48,49)
InChIKeyWETCTEUDUCYIFH-UHFFFAOYSA-N
MW726.83 g/mol
LogP5.85
Rot. Bonds7

About 5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(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

5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(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 3283711) has the molecular formula C44H42N2O8 and a molecular weight of 726.83 g/mol. Its IUPAC name is 5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(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 Name5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(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 CID3283711
Molecular FormulaC44H42N2O8
Molecular Weight726.83 g/mol
Exact Mass726.29
IUPAC Name5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(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=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)O)C1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)C2c1cccc(OCCO)c1
InChIInChI=1S/C44H42N2O8/c47-24-25-53-32-17-11-16-31(27-32)39-44(33-26-28(18-19-34(33)45-42(44)51)20-23-43(52)21-9-1-2-10-22-43)35(40(48)49)37-41(50)54-38(30-14-7-4-8-15-30)36(46(37)39)29-12-5-3-6-13-29/h3-8,11-19,26-27,35-39,47,52H,1-2,9-10,21-22,24-25H2,(H,45,51)(H,48,49)
InChIKeyWETCTEUDUCYIFH-UHFFFAOYSA-N
XLogP5.85
TPSA145.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(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 5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(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 3283711) is 5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(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 5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(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 5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(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=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)O)C1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)C2c1cccc(OCCO)c1.
What is the InChIKey of 5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(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 WETCTEUDUCYIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N2O8/c47-24-25-53-32-17-11-16-31(27-32)39-44(33-26-28(18-19-34(33)45-42(44)51)20-23-43(52)21-9-1-2-10-22-43)35(40(48)49)37-41(50)54-38(30-14-7-4-8-15-30)36(46(37)39)29-12-5-3-6-13-29/h3-8,11-19,26-27,35-39,47,52H,1-2,9-10,21-22,24-25H2,(H,45,51)(H,48,49).
What are the key properties of 5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(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?
5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(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 726.83 g/mol, XLogP of 5.85, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[3-(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 3283711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).