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

C26H34N2O2 — CID 51042138

IUPACN-(1-adamantyl)-8-methyl-4-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(C)c21
InChIInChI=1S/C26H34N2O2/c1-3-4-5-9-28-16-22(24(29)21-8-6-7-17(2)23(21)28)25(30)27-26-13-18-10-19(14-26)12-20(11-18)15-26/h6-8,16,18-20H,3-5,9-15H2,1-2H3,(H,27,30)
InChIKeyBDNAVNHHUCPGAB-UHFFFAOYSA-N
MW406.57 g/mol
LogP5.20
Rot. Bonds6

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

N-(1-adamantyl)-8-methyl-4-oxo-1-pentylquinoline-3-carboxamide (PubChem CID 51042138) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is N-(1-adamantyl)-8-methyl-4-oxo-1-pentylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-8-methyl-4-oxo-1-pentylquinoline-3-carboxamide
PubChem CID51042138
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC NameN-(1-adamantyl)-8-methyl-4-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(C)c21
InChIInChI=1S/C26H34N2O2/c1-3-4-5-9-28-16-22(24(29)21-8-6-7-17(2)23(21)28)25(30)27-26-13-18-10-19(14-26)12-20(11-18)15-26/h6-8,16,18-20H,3-5,9-15H2,1-2H3,(H,27,30)
InChIKeyBDNAVNHHUCPGAB-UHFFFAOYSA-N
XLogP5.20
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-4-oxo-N-propyl-1H-quinoline-3-carboxamide
CID 11521736
N-butyl-6-ethyl-4-oxo-1H-quinoline-3-carboxamide
CID 11673471
6-benzyl-4-oxo-N-propyl-1H-quinoline-3-carboxamide
CID 44409492
6-benzyl-N-(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 49862991
Ser-601
CID 25034551
Terbequinil
CID 65916
N-(Adamant-1-yl)-7-fluoro-4-oxo-1-pentyl-1,4-dihydroquinoline-3-carboxamide
CID 25033664
6-benzyl-3-pentanoyl-1H-quinolin-4-one
CID 44560522
6-benzyl-3-butanoyl-1H-quinolin-4-one
CID 44560564
3-pentanoyl-6-(2-phenylethyl)-1H-quinolin-4-one
CID 44560565
6-benzyl-N-(3-fluoropropyl)-4-oxo-1H-quinoline-3-carboxamide
CID 49863035
N-(1-adamantyl)-2-oxo-1-pentylquinoline-3-carboxamide
CID 53387351

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-8-methyl-4-oxo-1-pentylquinoline-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-8-methyl-4-oxo-1-pentylquinoline-3-carboxamide (CID 51042138) is N-(1-adamantyl)-8-methyl-4-oxo-1-pentylquinoline-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-8-methyl-4-oxo-1-pentylquinoline-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-8-methyl-4-oxo-1-pentylquinoline-3-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(C)c21.
What is the InChIKey of N-(1-adamantyl)-8-methyl-4-oxo-1-pentylquinoline-3-carboxamide?
The InChIKey is BDNAVNHHUCPGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-3-4-5-9-28-16-22(24(29)21-8-6-7-17(2)23(21)28)25(30)27-26-13-18-10-19(14-26)12-20(11-18)15-26/h6-8,16,18-20H,3-5,9-15H2,1-2H3,(H,27,30).
What are the key properties of N-(1-adamantyl)-8-methyl-4-oxo-1-pentylquinoline-3-carboxamide?
N-(1-adamantyl)-8-methyl-4-oxo-1-pentylquinoline-3-carboxamide has a molecular weight of 406.57 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-8-methyl-4-oxo-1-pentylquinoline-3-carboxamide is sourced from PubChem (CID 51042138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).