4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide

C24H24N2O3 — CID 155592036

IUPAC4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC(C(=O)NCc3ccncc3)CC2=O)c(C)c1
InChIInChI=1S/C24H24N2O3/c1-4-5-18-10-15(2)22(16(3)11-18)23-20(27)12-19(13-21(23)28)24(29)26-14-17-6-8-25-9-7-17/h6-11,19,23H,12-14H2,1-3H3,(H,26,29)
InChIKeyDSTCDWLLYYXHMJ-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.02
Rot. Bonds4

About 4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide

4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 155592036) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
PubChem CID155592036
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC(C(=O)NCc3ccncc3)CC2=O)c(C)c1
InChIInChI=1S/C24H24N2O3/c1-4-5-18-10-15(2)22(16(3)11-18)23-20(27)12-19(13-21(23)28)24(29)26-14-17-6-8-25-9-7-17/h6-11,19,23H,12-14H2,1-3H3,(H,26,29)
InChIKeyDSTCDWLLYYXHMJ-UHFFFAOYSA-N
XLogP3.02
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 78982237
4-N-[(2-methylphenyl)methyl]-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147996
trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 52902154
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821
2-amino-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
CID 82237334
1-N-[(4-fluorophenyl)methyl]-4-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148415
1-(2,4-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 51155545
5-oxo-1-pentyl-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 42882093
(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 96558140
2-N-(pyridin-4-ylmethyl)-1-N-(2,4,6-trimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109137238
(3S)-1-methyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 96568235
(2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 21177980

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide (CID 155592036) is 4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide is CC#Cc1cc(C)c(C2C(=O)CC(C(=O)NCc3ccncc3)CC2=O)c(C)c1.
What is the InChIKey of 4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is DSTCDWLLYYXHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-4-5-18-10-15(2)22(16(3)11-18)23-20(27)12-19(13-21(23)28)24(29)26-14-17-6-8-25-9-7-17/h6-11,19,23H,12-14H2,1-3H3,(H,26,29).
What are the key properties of 4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide?
4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 155592036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).