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

C24H24N2O3 — CID 155591963

IUPAC4-(2,6-dimethyl-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-pyridin-2-ylcyclohexane-1-carboxamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC(C(=O)N(C)c3ccccn3)CC2=O)c(C)c1
InChIInChI=1S/C24H24N2O3/c1-5-8-17-11-15(2)22(16(3)12-17)23-19(27)13-18(14-20(23)28)24(29)26(4)21-9-6-7-10-25-21/h6-7,9-12,18,23H,13-14H2,1-4H3
InChIKeyQQHAGEVXASTAGW-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.36
Rot. Bonds3

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

4-(2,6-dimethyl-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-pyridin-2-ylcyclohexane-1-carboxamide (PubChem CID 155591963) 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)-N-methyl-3,5-dioxo-N-pyridin-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(2,6-dimethyl-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-pyridin-2-ylcyclohexane-1-carboxamide
PubChem CID155591963
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name4-(2,6-dimethyl-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-pyridin-2-ylcyclohexane-1-carboxamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC(C(=O)N(C)c3ccccn3)CC2=O)c(C)c1
InChIInChI=1S/C24H24N2O3/c1-5-8-17-11-15(2)22(16(3)12-17)23-19(27)13-18(14-20(23)28)24(29)26(4)21-9-6-7-10-25-21/h6-7,9-12,18,23H,13-14H2,1-4H3
InChIKeyQQHAGEVXASTAGW-UHFFFAOYSA-N
XLogP3.36
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethyl-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-pyridin-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-(2,6-dimethyl-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-pyridin-2-ylcyclohexane-1-carboxamide (CID 155591963) is 4-(2,6-dimethyl-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-pyridin-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-(2,6-dimethyl-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-pyridin-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-(2,6-dimethyl-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-pyridin-2-ylcyclohexane-1-carboxamide is CC#Cc1cc(C)c(C2C(=O)CC(C(=O)N(C)c3ccccn3)CC2=O)c(C)c1.
What is the InChIKey of 4-(2,6-dimethyl-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-pyridin-2-ylcyclohexane-1-carboxamide?
The InChIKey is QQHAGEVXASTAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-5-8-17-11-15(2)22(16(3)12-17)23-19(27)13-18(14-20(23)28)24(29)26(4)21-9-6-7-10-25-21/h6-7,9-12,18,23H,13-14H2,1-4H3.
What are the key properties of 4-(2,6-dimethyl-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-pyridin-2-ylcyclohexane-1-carboxamide?
4-(2,6-dimethyl-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-pyridin-2-ylcyclohexane-1-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 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)-N-methyl-3,5-dioxo-N-pyridin-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 155591963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).