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

C23H27N3O3 — CID 3237832

IUPACN-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
SMILESO=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCCN1CCCc2ccccc21
InChIInChI=1S/C23H27N3O3/c27-19(24-10-13-25-11-3-5-15-4-1-2-6-18(15)25)9-12-26-22(28)20-16-7-8-17(14-16)21(20)23(26)29/h1-2,4,6-8,16-17,20-21H,3,5,9-14H2,(H,24,27)
InChIKeyYNAIODWOBCUXAW-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.75
Rot. Bonds6

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

N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide (PubChem CID 3237832) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
PubChem CID3237832
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC NameN-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
SMILESO=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCCN1CCCc2ccccc21
InChIInChI=1S/C23H27N3O3/c27-19(24-10-13-25-11-3-5-15-4-1-2-6-18(15)25)9-12-26-22(28)20-16-7-8-17(14-16)21(20)23(26)29/h1-2,4,6-8,16-17,20-21H,3,5,9-14H2,(H,24,27)
InChIKeyYNAIODWOBCUXAW-UHFFFAOYSA-N
XLogP1.75
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.75
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 N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
The IUPAC name of N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide (CID 3237832) is N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide.
What is the SMILES notation for N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
The canonical SMILES for N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide is O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCCN1CCCc2ccccc21.
What is the InChIKey of N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
The InChIKey is YNAIODWOBCUXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-19(24-10-13-25-11-3-5-15-4-1-2-6-18(15)25)9-12-26-22(28)20-16-7-8-17(14-16)21(20)23(26)29/h1-2,4,6-8,16-17,20-21H,3,5,9-14H2,(H,24,27).
What are the key properties of N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide has a molecular weight of 393.49 g/mol, XLogP of 1.75, 6 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]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide is sourced from PubChem (CID 3237832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).