2-(azepan-1-yl)-4-methylquinoline;oxalic acid

C18H22N2O4 — CID 11957129

IUPAC2-(azepan-1-yl)-4-methylquinoline;oxalic acid
SMILESCc1cc(N2CCCCCC2)nc2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C16H20N2.C2H2O4/c1-13-12-16(18-10-6-2-3-7-11-18)17-15-9-5-4-8-14(13)15;3-1(4)2(5)6/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyHDLLMNKUWGOMDN-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.08
Rot. Bonds1

About 2-(azepan-1-yl)-4-methylquinoline;oxalic acid

2-(azepan-1-yl)-4-methylquinoline;oxalic acid (PubChem CID 11957129) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-methylquinoline;oxalic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-methylquinoline;oxalic acid
PubChem CID11957129
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-(azepan-1-yl)-4-methylquinoline;oxalic acid
SMILESCc1cc(N2CCCCCC2)nc2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C16H20N2.C2H2O4/c1-13-12-16(18-10-6-2-3-7-11-18)17-15-9-5-4-8-14(13)15;3-1(4)2(5)6/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyHDLLMNKUWGOMDN-UHFFFAOYSA-N
XLogP3.08
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(azepan-1-yl)-4-methylquinoline;oxalic 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 2-(azepan-1-yl)-4-methylquinoline;oxalic acid?
The IUPAC name of 2-(azepan-1-yl)-4-methylquinoline;oxalic acid (CID 11957129) is 2-(azepan-1-yl)-4-methylquinoline;oxalic acid.
What is the SMILES notation for 2-(azepan-1-yl)-4-methylquinoline;oxalic acid?
The canonical SMILES for 2-(azepan-1-yl)-4-methylquinoline;oxalic acid is Cc1cc(N2CCCCCC2)nc2ccccc12.O=C(O)C(=O)O.
What is the InChIKey of 2-(azepan-1-yl)-4-methylquinoline;oxalic acid?
The InChIKey is HDLLMNKUWGOMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2.C2H2O4/c1-13-12-16(18-10-6-2-3-7-11-18)17-15-9-5-4-8-14(13)15;3-1(4)2(5)6/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-(azepan-1-yl)-4-methylquinoline;oxalic acid?
2-(azepan-1-yl)-4-methylquinoline;oxalic acid has a molecular weight of 330.38 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-methylquinoline;oxalic acid is sourced from PubChem (CID 11957129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).