3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methylquinolin-4-yl)propanamide

C22H21N3O3 — CID 3236677

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methylquinolin-4-yl)propanamide
SMILESCc1cc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc2n1
InChIInChI=1S/C22H21N3O3/c1-12-10-17(15-4-2-3-5-16(15)23-12)24-18(26)8-9-25-21(27)19-13-6-7-14(11-13)20(19)22(25)28/h2-7,10,13-14,19-20H,8-9,11H2,1H3,(H,23,24,26)
InChIKeyQBQHUVDMGOWVFY-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.68
Rot. Bonds4

About 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methylquinolin-4-yl)propanamide

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methylquinolin-4-yl)propanamide (PubChem CID 3236677) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methylquinolin-4-yl)propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methylquinolin-4-yl)propanamide
PubChem CID3236677
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methylquinolin-4-yl)propanamide
SMILESCc1cc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc2n1
InChIInChI=1S/C22H21N3O3/c1-12-10-17(15-4-2-3-5-16(15)23-12)24-18(26)8-9-25-21(27)19-13-6-7-14(11-13)20(19)22(25)28/h2-7,10,13-14,19-20H,8-9,11H2,1H3,(H,23,24,26)
InChIKeyQBQHUVDMGOWVFY-UHFFFAOYSA-N
XLogP2.68
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methylquinolin-4-yl)propanamide?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methylquinolin-4-yl)propanamide (CID 3236677) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methylquinolin-4-yl)propanamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methylquinolin-4-yl)propanamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methylquinolin-4-yl)propanamide is Cc1cc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc2n1.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methylquinolin-4-yl)propanamide?
The InChIKey is QBQHUVDMGOWVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-12-10-17(15-4-2-3-5-16(15)23-12)24-18(26)8-9-25-21(27)19-13-6-7-14(11-13)20(19)22(25)28/h2-7,10,13-14,19-20H,8-9,11H2,1H3,(H,23,24,26).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methylquinolin-4-yl)propanamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methylquinolin-4-yl)propanamide has a molecular weight of 375.43 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methylquinolin-4-yl)propanamide is sourced from PubChem (CID 3236677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).