N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide

C22H25N3O3 — CID 3240690

IUPACN-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCN1CCCc2ccccc21
InChIInChI=1S/C22H25N3O3/c26-18(23-9-11-24-10-3-5-14-4-1-2-6-17(14)24)13-25-21(27)19-15-7-8-16(12-15)20(19)22(25)28/h1-2,4,6-8,15-16,19-20H,3,5,9-13H2,(H,23,26)
InChIKeyPGYLEPTUQLCSFE-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.36
Rot. Bonds5

About N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide

N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide (PubChem CID 3240690) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
PubChem CID3240690
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCN1CCCc2ccccc21
InChIInChI=1S/C22H25N3O3/c26-18(23-9-11-24-10-3-5-14-4-1-2-6-17(14)24)13-25-21(27)19-15-7-8-16(12-15)20(19)22(25)28/h1-2,4,6-8,15-16,19-20H,3,5,9-13H2,(H,23,26)
InChIKeyPGYLEPTUQLCSFE-UHFFFAOYSA-N
XLogP1.36
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-N-[(3S)-2,6-dioxopiperidin-3-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
CID 137526050
1-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-pyrrolidine-2,5-dione
CID 775593
3-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-N-(2-ethylphenyl)propanamide
CID 3776698
2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-4-methyl-N-phenylpentanamide
CID 2967437
2-[1-(2-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 16310352
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)acetamide
CID 130476467
Epimeloscine
CID 21589082
1-[2-oxo-2-(2,2,4-trimethyl-3,4-dihydroquinolin-1(2H)-yl)ethyl]pyrrolidine-2,5-dione
CID 2879376
N-(3-acetylphenyl)-2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)acetamide
CID 2925633
N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanamide
CID 3237832
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(4-fluorophenyl)propanamide
CID 3239586
2-{3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione
CID 3242204

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The IUPAC name of N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide (CID 3240690) is N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The canonical SMILES for N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide is O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCN1CCCc2ccccc21.
What is the InChIKey of N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The InChIKey is PGYLEPTUQLCSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-18(23-9-11-24-10-3-5-14-4-1-2-6-17(14)24)13-25-21(27)19-15-7-8-16(12-15)20(19)22(25)28/h1-2,4,6-8,15-16,19-20H,3,5,9-13H2,(H,23,26).
What are the key properties of N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide has a molecular weight of 379.46 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide is sourced from PubChem (CID 3240690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).