N-(1-adamantyl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide

C26H34N2O3 — CID 53387189

IUPACN-(1-adamantyl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(OC)c21
InChIInChI=1S/C26H34N2O3/c1-3-4-5-9-28-16-21(24(29)20-7-6-8-22(31-2)23(20)28)25(30)27-26-13-17-10-18(14-26)12-19(11-17)15-26/h6-8,16-19H,3-5,9-15H2,1-2H3,(H,27,30)
InChIKeyYGNQQLUXHGNAEG-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.90
Rot. Bonds7

About N-(1-adamantyl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide

N-(1-adamantyl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide (PubChem CID 53387189) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-(1-adamantyl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide
PubChem CID53387189
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC NameN-(1-adamantyl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(OC)c21
InChIInChI=1S/C26H34N2O3/c1-3-4-5-9-28-16-21(24(29)20-7-6-8-22(31-2)23(20)28)25(30)27-26-13-17-10-18(14-26)12-19(11-17)15-26/h6-8,16-19H,3-5,9-15H2,1-2H3,(H,27,30)
InChIKeyYGNQQLUXHGNAEG-UHFFFAOYSA-N
XLogP4.90
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1-adamantyl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide 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 N-(1-adamantyl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide (CID 53387189) is N-(1-adamantyl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(OC)c21.
What is the InChIKey of N-(1-adamantyl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide?
The InChIKey is YGNQQLUXHGNAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-3-4-5-9-28-16-21(24(29)20-7-6-8-22(31-2)23(20)28)25(30)27-26-13-17-10-18(14-26)12-19(11-17)15-26/h6-8,16-19H,3-5,9-15H2,1-2H3,(H,27,30).
What are the key properties of N-(1-adamantyl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide?
N-(1-adamantyl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide has a molecular weight of 422.57 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide is sourced from PubChem (CID 53387189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).