N-(1-adamantyl)-6-(6-methoxy-3-pyridinyl)-4-oxo-1-pentylquinoline-3-carboxamide

C31H37N3O3 — CID 46915019

IUPACN-(1-adamantyl)-6-(6-methoxy-3-pyridinyl)-4-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc(OC)nc3)ccc21
InChIInChI=1S/C31H37N3O3/c1-3-4-5-10-34-19-26(30(36)33-31-15-20-11-21(16-31)13-22(12-20)17-31)29(35)25-14-23(6-8-27(25)34)24-7-9-28(37-2)32-18-24/h6-9,14,18-22H,3-5,10-13,15-17H2,1-2H3,(H,33,36)
InChIKeyBCGTVVSGKJYVTL-UHFFFAOYSA-N
MW499.66 g/mol
LogP5.96
Rot. Bonds8

About N-(1-adamantyl)-6-(6-methoxy-3-pyridinyl)-4-oxo-1-pentylquinoline-3-carboxamide

N-(1-adamantyl)-6-(6-methoxy-3-pyridinyl)-4-oxo-1-pentylquinoline-3-carboxamide (PubChem CID 46915019) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-(1-adamantyl)-6-(6-methoxy-3-pyridinyl)-4-oxo-1-pentylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-6-(6-methoxy-3-pyridinyl)-4-oxo-1-pentylquinoline-3-carboxamide
PubChem CID46915019
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC NameN-(1-adamantyl)-6-(6-methoxy-3-pyridinyl)-4-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc(OC)nc3)ccc21
InChIInChI=1S/C31H37N3O3/c1-3-4-5-10-34-19-26(30(36)33-31-15-20-11-21(16-31)13-22(12-20)17-31)29(35)25-14-23(6-8-27(25)34)24-7-9-28(37-2)32-18-24/h6-9,14,18-22H,3-5,10-13,15-17H2,1-2H3,(H,33,36)
InChIKeyBCGTVVSGKJYVTL-UHFFFAOYSA-N
XLogP5.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantyl)-2-[5-(furan-2-yl)-1-pentylindol-3-yl]-2-oxoacetamide
CID 60155101
2-[4-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
CID 155510829
3-(3-Dimethylamino-propyl)-4-methoxy-N-(4-pyridin-4-yl-phenyl)-benzamide
CID 10068933
3-[(Z)-3-(dimethylamino)prop-1-enyl]-4-methoxy-N-(4-pyridin-4-ylphenyl)benzamide
CID 10500422
3-((E)-3-Dimethylamino-propenyl)-4-methoxy-N-(4-pyridin-4-yl-phenyl)-benzamide
CID 10643939
4-(3-Methoxyanilino)-6-phenylquinoline-3-carboxamide
CID 44528575
N-(3,5-dimethylphenyl)-5-(4-(trifluoromethoxy)phenyl)nicotinamide
CID 52942105
N-(1-adamantyl)-5-(furan-2-yl)-1-pentylindole-3-carboxamide
CID 60155189
2-[6-(3-methoxyphenyl)-3-pyridyl]-3-methyl-1H-quinolin-4-one
CID 70687937
3-methoxy-N-[4-(pyridine-4-carbonyl)phenyl]benzamide
CID 713115
N-(2-Hydroxy-6-methoxy-quinolin-3-ylmethyl)-N-p-tolyl-nicotinamide
CID 1391706
N-(2,4-Dimethyl-phenyl)-N-(2-hydroxy-6-methoxy-quinolin-3-ylmethyl)-nicotinamide
CID 1425253

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-6-(6-methoxy-3-pyridinyl)-4-oxo-1-pentylquinoline-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-6-(6-methoxy-3-pyridinyl)-4-oxo-1-pentylquinoline-3-carboxamide (CID 46915019) is N-(1-adamantyl)-6-(6-methoxy-3-pyridinyl)-4-oxo-1-pentylquinoline-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-6-(6-methoxy-3-pyridinyl)-4-oxo-1-pentylquinoline-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-6-(6-methoxy-3-pyridinyl)-4-oxo-1-pentylquinoline-3-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc(OC)nc3)ccc21.
What is the InChIKey of N-(1-adamantyl)-6-(6-methoxy-3-pyridinyl)-4-oxo-1-pentylquinoline-3-carboxamide?
The InChIKey is BCGTVVSGKJYVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-3-4-5-10-34-19-26(30(36)33-31-15-20-11-21(16-31)13-22(12-20)17-31)29(35)25-14-23(6-8-27(25)34)24-7-9-28(37-2)32-18-24/h6-9,14,18-22H,3-5,10-13,15-17H2,1-2H3,(H,33,36).
What are the key properties of N-(1-adamantyl)-6-(6-methoxy-3-pyridinyl)-4-oxo-1-pentylquinoline-3-carboxamide?
N-(1-adamantyl)-6-(6-methoxy-3-pyridinyl)-4-oxo-1-pentylquinoline-3-carboxamide has a molecular weight of 499.66 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-6-(6-methoxy-3-pyridinyl)-4-oxo-1-pentylquinoline-3-carboxamide is sourced from PubChem (CID 46915019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).