2-(3,4-dihydro-2H-quinolin-1-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

C21H26N2O4 — CID 71925864

IUPAC2-(3,4-dihydro-2H-quinolin-1-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)OCCN1CCCc2ccccc21
InChIInChI=1S/C21H26N2O4/c24-19(14-23-20(25)16-8-2-3-9-17(16)21(23)26)27-13-12-22-11-5-7-15-6-1-4-10-18(15)22/h1,4,6,10,16-17H,2-3,5,7-9,11-14H2
InChIKeyMPEOJCAZOWOQSO-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.16
Rot. Bonds5

About 2-(3,4-dihydro-2H-quinolin-1-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

2-(3,4-dihydro-2H-quinolin-1-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 71925864) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-quinolin-1-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-quinolin-1-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
PubChem CID71925864
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name2-(3,4-dihydro-2H-quinolin-1-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)OCCN1CCCc2ccccc21
InChIInChI=1S/C21H26N2O4/c24-19(14-23-20(25)16-8-2-3-9-17(16)21(23)26)27-13-12-22-11-5-7-15-6-1-4-10-18(15)22/h1,4,6,10,16-17H,2-3,5,7-9,11-14H2
InChIKeyMPEOJCAZOWOQSO-UHFFFAOYSA-N
XLogP2.16
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 71925864) is 2-(3,4-dihydro-2H-quinolin-1-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.
What is the SMILES notation for 2-(3,4-dihydro-2H-quinolin-1-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The canonical SMILES for 2-(3,4-dihydro-2H-quinolin-1-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is O=C(CN1C(=O)C2CCCCC2C1=O)OCCN1CCCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-2H-quinolin-1-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The InChIKey is MPEOJCAZOWOQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-19(14-23-20(25)16-8-2-3-9-17(16)21(23)26)27-13-12-22-11-5-7-15-6-1-4-10-18(15)22/h1,4,6,10,16-17H,2-3,5,7-9,11-14H2.
What are the key properties of 2-(3,4-dihydro-2H-quinolin-1-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
2-(3,4-dihydro-2H-quinolin-1-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 370.45 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-quinolin-1-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 71925864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).