6-[5-[(decylamino)methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one;5-(trifluoromethyl)pyrimidine-2-carboxylic acid

C32H40F3N5O3 — CID 158083680

IUPAC6-[5-[(decylamino)methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one;5-(trifluoromethyl)pyrimidine-2-carboxylic acid
SMILESCCCCCCCCCCNCc1cncc(-c2ccc3c(c2)CCC(=O)N3C)c1.O=C(O)c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C26H37N3O.C6H3F3N2O2/c1-3-4-5-6-7-8-9-10-15-27-18-21-16-24(20-28-19-21)22-11-13-25-23(17-22)12-14-26(30)29(25)2;7-6(8,9)3-1-10-4(5(12)13)11-2-3/h11,13,16-17,19-20,27H,3-10,12,14-15,18H2,1-2H3;1-2H,(H,12,13)
InChIKeyFNGIYPYVEYHYKD-UHFFFAOYSA-N
MW599.70 g/mol
LogP7.08
Rot. Bonds13

About 6-[5-[(decylamino)methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one;5-(trifluoromethyl)pyrimidine-2-carboxylic acid

6-[5-[(decylamino)methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one;5-(trifluoromethyl)pyrimidine-2-carboxylic acid (PubChem CID 158083680) has the molecular formula C32H40F3N5O3 and a molecular weight of 599.70 g/mol. Its IUPAC name is 6-[5-[(decylamino)methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one;5-(trifluoromethyl)pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-[5-[(decylamino)methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one;5-(trifluoromethyl)pyrimidine-2-carboxylic acid
PubChem CID158083680
Molecular FormulaC32H40F3N5O3
Molecular Weight599.70 g/mol
Exact Mass599.31
IUPAC Name6-[5-[(decylamino)methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one;5-(trifluoromethyl)pyrimidine-2-carboxylic acid
SMILESCCCCCCCCCCNCc1cncc(-c2ccc3c(c2)CCC(=O)N3C)c1.O=C(O)c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C26H37N3O.C6H3F3N2O2/c1-3-4-5-6-7-8-9-10-15-27-18-21-16-24(20-28-19-21)22-11-13-25-23(17-22)12-14-26(30)29(25)2;7-6(8,9)3-1-10-4(5(12)13)11-2-3/h11,13,16-17,19-20,27H,3-10,12,14-15,18H2,1-2H3;1-2H,(H,12,13)
InChIKeyFNGIYPYVEYHYKD-UHFFFAOYSA-N
XLogP7.08
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.70
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[5-[(decylamino)methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one;5-(trifluoromethyl)pyrimidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(decylamino)methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one;5-(trifluoromethyl)pyrimidine-2-carboxylic acid?
The IUPAC name of 6-[5-[(decylamino)methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one;5-(trifluoromethyl)pyrimidine-2-carboxylic acid (CID 158083680) is 6-[5-[(decylamino)methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one;5-(trifluoromethyl)pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-[5-[(decylamino)methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one;5-(trifluoromethyl)pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-[5-[(decylamino)methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one;5-(trifluoromethyl)pyrimidine-2-carboxylic acid is CCCCCCCCCCNCc1cncc(-c2ccc3c(c2)CCC(=O)N3C)c1.O=C(O)c1ncc(C(F)(F)F)cn1.
What is the InChIKey of 6-[5-[(decylamino)methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one;5-(trifluoromethyl)pyrimidine-2-carboxylic acid?
The InChIKey is FNGIYPYVEYHYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O.C6H3F3N2O2/c1-3-4-5-6-7-8-9-10-15-27-18-21-16-24(20-28-19-21)22-11-13-25-23(17-22)12-14-26(30)29(25)2;7-6(8,9)3-1-10-4(5(12)13)11-2-3/h11,13,16-17,19-20,27H,3-10,12,14-15,18H2,1-2H3;1-2H,(H,12,13).
What are the key properties of 6-[5-[(decylamino)methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one;5-(trifluoromethyl)pyrimidine-2-carboxylic acid?
6-[5-[(decylamino)methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one;5-(trifluoromethyl)pyrimidine-2-carboxylic acid has a molecular weight of 599.70 g/mol, XLogP of 7.08, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(decylamino)methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one;5-(trifluoromethyl)pyrimidine-2-carboxylic acid is sourced from PubChem (CID 158083680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).