N-[1-(1-adamantyl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide

C28H34N4O — CID 19584390

IUPACN-[1-(1-adamantyl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCC(NC(=O)c1cc(-c2cn(C)nc2C)nc2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H34N4O/c1-4-26(28-13-18-9-19(14-28)11-20(10-18)15-28)30-27(33)22-12-25(23-16-32(3)31-17(23)2)29-24-8-6-5-7-21(22)24/h5-8,12,16,18-20,26H,4,9-11,13-15H2,1-3H3,(H,30,33)
InChIKeyMNRHHJBECOCSDD-UHFFFAOYSA-N
MW442.61 g/mol
LogP5.67
Rot. Bonds5

About N-[1-(1-adamantyl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide

N-[1-(1-adamantyl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19584390) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID19584390
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC NameN-[1-(1-adamantyl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCC(NC(=O)c1cc(-c2cn(C)nc2C)nc2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H34N4O/c1-4-26(28-13-18-9-19(14-28)11-20(10-18)15-28)30-27(33)22-12-25(23-16-32(3)31-17(23)2)29-24-8-6-5-7-21(22)24/h5-8,12,16,18-20,26H,4,9-11,13-15H2,1-3H3,(H,30,33)
InChIKeyMNRHHJBECOCSDD-UHFFFAOYSA-N
XLogP5.67
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]quinoline-4-carboxamide
CID 92627008
2-(1,3-dimethylpyrazol-4-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinoline-4-carboxamide
CID 19511932
N-(4-acetamidophenyl)-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511719
N-[1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)quinoline-4-carboxamide
CID 4606140
ethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate
CID 19511921
N-(2,6-dichlorophenyl)-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511727
methyl 2-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 19511808
2-(1,3-dimethylpyrazol-4-yl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]quinoline-4-carboxamide
CID 19511939
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 98336228
N-[1-(1-adamantyl)propyl]-3-methoxynaphthalene-2-carboxamide
CID 3935964
N-[3-(4-chloropyrazol-1-yl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511922
dimethyl 5-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19511697

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide (CID 19584390) is N-[1-(1-adamantyl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide is CCC(NC(=O)c1cc(-c2cn(C)nc2C)nc2ccccc12)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is MNRHHJBECOCSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O/c1-4-26(28-13-18-9-19(14-28)11-20(10-18)15-28)30-27(33)22-12-25(23-16-32(3)31-17(23)2)29-24-8-6-5-7-21(22)24/h5-8,12,16,18-20,26H,4,9-11,13-15H2,1-3H3,(H,30,33).
What are the key properties of N-[1-(1-adamantyl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide?
N-[1-(1-adamantyl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 442.61 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19584390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).