1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylprop-2-en-1-one;oxalic acid

C24H27N3O9 — CID 160858708

About 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylprop-2-en-1-one;oxalic acid

1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylprop-2-en-1-one;oxalic acid (PubChem CID 160858708) has the molecular formula C24H27N3O9 and a molecular weight of 501.49 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylprop-2-en-1-one;oxalic acid.

Molecular Properties

• Compound Name: 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylprop-2-en-1-one;oxalic acid
• PubChem CID: 160858708
• Molecular Formula: C24H27N3O9
• Molecular Weight: 501.49 g/mol
• Exact Mass: 501.17
• IUPAC Name: 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylprop-2-en-1-one;oxalic acid
• SMILES: CN(C)CC1Cc2ccccc2N(C(=O)C=Cc2cccnc2)C1.O=C(O)C(=O)O.O=C(O)C(=O)O
• InChI: InChI=1S/C20H23N3O.2C2H2O4/c1-22(2)14-17-12-18-7-3-4-8-19(18)23(15-17)20(24)10-9-16-6-5-11-21-13-16;2*3-1(4)2(5)6/h3-11,13,17H,12,14-15H2,1-2H3;2*(H,3,4)(H,5,6)
• InChIKey: SKEWWOKMIHGOFC-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 185.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylprop-2-en-1-one;oxalic acid?

The IUPAC name of 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylprop-2-en-1-one;oxalic acid (CID 160858708) is 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylprop-2-en-1-one;oxalic acid.

What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylprop-2-en-1-one;oxalic acid?

The canonical SMILES for 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylprop-2-en-1-one;oxalic acid is CN(C)CC1Cc2ccccc2N(C(=O)C=Cc2cccnc2)C1.O=C(O)C(=O)O.O=C(O)C(=O)O.

What is the InChIKey of 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylprop-2-en-1-one;oxalic acid?

The InChIKey is SKEWWOKMIHGOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O.2C2H2O4/c1-22(2)14-17-12-18-7-3-4-8-19(18)23(15-17)20(24)10-9-16-6-5-11-21-13-16;2*3-1(4)2(5)6/h3-11,13,17H,12,14-15H2,1-2H3;2*(H,3,4)(H,5,6).

What are the key properties of 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylprop-2-en-1-one;oxalic acid?

1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylprop-2-en-1-one;oxalic acid has a molecular weight of 501.49 g/mol, XLogP of 1.17, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylprop-2-en-1-one;oxalic acid is sourced from PubChem (CID 160858708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).