5-[(3R,5S)-4-methanidyl-3,5-dimethylpiperazin-1-yl]-2-methylquinoline

C17H22N3- — CID 59141028

IUPAC5-[(3R,5S)-4-methanidyl-3,5-dimethylpiperazin-1-yl]-2-methylquinoline
SMILES[CH2-]N1[C@H](C)CN(c2cccc3nc(C)ccc23)C[C@@H]1C
InChIInChI=1S/C17H22N3/c1-12-8-9-15-16(18-12)6-5-7-17(15)20-10-13(2)19(4)14(3)11-20/h5-9,13-14H,4,10-11H2,1-3H3/q-1/t13-,14+
InChIKeyUFFWKYRHKUYEIF-OKILXGFUSA-N
MW268.38 g/mol
LogP3.23
Rot. Bonds1

About 5-[(3R,5S)-4-methanidyl-3,5-dimethylpiperazin-1-yl]-2-methylquinoline

5-[(3R,5S)-4-methanidyl-3,5-dimethylpiperazin-1-yl]-2-methylquinoline (PubChem CID 59141028) has the molecular formula C17H22N3- and a molecular weight of 268.38 g/mol. Its IUPAC name is 5-[(3R,5S)-4-methanidyl-3,5-dimethylpiperazin-1-yl]-2-methylquinoline.

Molecular Properties

Compound Name5-[(3R,5S)-4-methanidyl-3,5-dimethylpiperazin-1-yl]-2-methylquinoline
PubChem CID59141028
Molecular FormulaC17H22N3-
Molecular Weight268.38 g/mol
Exact Mass268.18
IUPAC Name5-[(3R,5S)-4-methanidyl-3,5-dimethylpiperazin-1-yl]-2-methylquinoline
SMILES[CH2-]N1[C@H](C)CN(c2cccc3nc(C)ccc23)C[C@@H]1C
InChIInChI=1S/C17H22N3/c1-12-8-9-15-16(18-12)6-5-7-17(15)20-10-13(2)19(4)14(3)11-20/h5-9,13-14H,4,10-11H2,1-3H3/q-1/t13-,14+
InChIKeyUFFWKYRHKUYEIF-OKILXGFUSA-N
XLogP3.23
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(3R,5S)-4-methanidyl-3,5-dimethylpiperazin-1-yl]-2-methylquinoline 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 5-[(3R,5S)-4-methanidyl-3,5-dimethylpiperazin-1-yl]-2-methylquinoline?
The IUPAC name of 5-[(3R,5S)-4-methanidyl-3,5-dimethylpiperazin-1-yl]-2-methylquinoline (CID 59141028) is 5-[(3R,5S)-4-methanidyl-3,5-dimethylpiperazin-1-yl]-2-methylquinoline.
What is the SMILES notation for 5-[(3R,5S)-4-methanidyl-3,5-dimethylpiperazin-1-yl]-2-methylquinoline?
The canonical SMILES for 5-[(3R,5S)-4-methanidyl-3,5-dimethylpiperazin-1-yl]-2-methylquinoline is [CH2-]N1[C@H](C)CN(c2cccc3nc(C)ccc23)C[C@@H]1C.
What is the InChIKey of 5-[(3R,5S)-4-methanidyl-3,5-dimethylpiperazin-1-yl]-2-methylquinoline?
The InChIKey is UFFWKYRHKUYEIF-OKILXGFUSA-N. The full InChI is InChI=1S/C17H22N3/c1-12-8-9-15-16(18-12)6-5-7-17(15)20-10-13(2)19(4)14(3)11-20/h5-9,13-14H,4,10-11H2,1-3H3/q-1/t13-,14+.
What are the key properties of 5-[(3R,5S)-4-methanidyl-3,5-dimethylpiperazin-1-yl]-2-methylquinoline?
5-[(3R,5S)-4-methanidyl-3,5-dimethylpiperazin-1-yl]-2-methylquinoline has a molecular weight of 268.38 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5S)-4-methanidyl-3,5-dimethylpiperazin-1-yl]-2-methylquinoline is sourced from PubChem (CID 59141028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).