N-(1-adamantyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxo-1-pentylquinoline-3-carboxamide

C30H37N3O3 — CID 46915021

IUPACN-(1-adamantyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3c(C)noc3C)ccc21
InChIInChI=1S/C30H37N3O3/c1-4-5-6-9-33-17-25(29(35)31-30-14-20-10-21(15-30)12-22(11-20)16-30)28(34)24-13-23(7-8-26(24)33)27-18(2)32-36-19(27)3/h7-8,13,17,20-22H,4-6,9-12,14-16H2,1-3H3,(H,31,35)
InChIKeyHUMQXAQBYTVYGA-UHFFFAOYSA-N
MW487.64 g/mol
LogP6.16
Rot. Bonds7

About N-(1-adamantyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxo-1-pentylquinoline-3-carboxamide

N-(1-adamantyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxo-1-pentylquinoline-3-carboxamide (PubChem CID 46915021) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is N-(1-adamantyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxo-1-pentylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxo-1-pentylquinoline-3-carboxamide
PubChem CID46915021
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC NameN-(1-adamantyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3c(C)noc3C)ccc21
InChIInChI=1S/C30H37N3O3/c1-4-5-6-9-33-17-25(29(35)31-30-14-20-10-21(15-30)12-22(11-20)16-30)28(34)24-13-23(7-8-26(24)33)27-18(2)32-36-19(27)3/h7-8,13,17,20-22H,4-6,9-12,14-16H2,1-3H3,(H,31,35)
InChIKeyHUMQXAQBYTVYGA-UHFFFAOYSA-N
XLogP6.16
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1-adamantyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-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

Related Compounds

N-(2,6-Diisopropyl-phenyl)-2-(3-dodecyl-isoxazol-5-yl)-2-phenyl-acetamide
CID 10554232
6-(3,5-Dimethyl-isoxazol-4-yl)-3-methyl-4-phenyl-3,4-dihydro-1H-quinazolin-2-one
CID 86273096
6-(3,5-Dimethylisoxazol-4-yl)-3-[(1-methyl-4-piperidyl)methyl]-4-phenyl-1,4-dihydroquinazolin-2-one
CID 86273098
6-(3,5-Dimethyl-isoxazol-4-yl)-3,4-dimethyl-4-phenyl-3,4-dihydro-1H-quinazolin-2-one
CID 86273586
4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinolin-2-one
CID 121342355
4-(benzylamino)-6-(3,5-dimethylisoxazol-4-yl)quinolin-2(1H)-one
CID 117625006
N-[3-benzoyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N'-hydroxyhexanediamide
CID 127051228
N-[3-benzoyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N'-hydroxyheptanediamide
CID 127051229
N-[3-benzoyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N'-hydroxyoctanediamide
CID 127051526
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-phenyl-3-piperidin-1-yl-1H-indol-2-one
CID 86281105
3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methylpiperazin-1-yl)-1H-indol-2-one
CID 86281107
3-cyclohexyl-3-[2-(dimethylamino)ethylamino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-2-one
CID 86281108

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxo-1-pentylquinoline-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxo-1-pentylquinoline-3-carboxamide (CID 46915021) is N-(1-adamantyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxo-1-pentylquinoline-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxo-1-pentylquinoline-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxo-1-pentylquinoline-3-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3c(C)noc3C)ccc21.
What is the InChIKey of N-(1-adamantyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxo-1-pentylquinoline-3-carboxamide?
The InChIKey is HUMQXAQBYTVYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-4-5-6-9-33-17-25(29(35)31-30-14-20-10-21(15-30)12-22(11-20)16-30)28(34)24-13-23(7-8-26(24)33)27-18(2)32-36-19(27)3/h7-8,13,17,20-22H,4-6,9-12,14-16H2,1-3H3,(H,31,35).
What are the key properties of N-(1-adamantyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxo-1-pentylquinoline-3-carboxamide?
N-(1-adamantyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxo-1-pentylquinoline-3-carboxamide has a molecular weight of 487.64 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxo-1-pentylquinoline-3-carboxamide is sourced from PubChem (CID 46915021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).