3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]-N-methylcyclopentane-1-carboxamide

C24H29NO3 — CID 155592082

IUPAC3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]-N-methylcyclopentane-1-carboxamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC(C3CCC(C(=O)NC)C3)CC2=O)c(C)c1
InChIInChI=1S/C24H29NO3/c1-5-6-16-9-14(2)22(15(3)10-16)23-20(26)12-19(13-21(23)27)17-7-8-18(11-17)24(28)25-4/h9-10,17-19,23H,7-8,11-13H2,1-4H3,(H,25,28)
InChIKeyHRMDBMCBHCRBIK-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.47
Rot. Bonds3

About 3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]-N-methylcyclopentane-1-carboxamide

3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]-N-methylcyclopentane-1-carboxamide (PubChem CID 155592082) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]-N-methylcyclopentane-1-carboxamide
PubChem CID155592082
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]-N-methylcyclopentane-1-carboxamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC(C3CCC(C(=O)NC)C3)CC2=O)c(C)c1
InChIInChI=1S/C24H29NO3/c1-5-6-16-9-14(2)22(15(3)10-16)23-20(26)12-19(13-21(23)27)17-7-8-18(11-17)24(28)25-4/h9-10,17-19,23H,7-8,11-13H2,1-4H3,(H,25,28)
InChIKeyHRMDBMCBHCRBIK-UHFFFAOYSA-N
XLogP3.47
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]-N-methylcyclopentane-1-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

4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
CID 155592036
2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(2-sulfanylethyl)cyclohexane-1,3-dione
CID 90253255
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methoxy-3-azaspiro[5.5]undecane-8,10-dione
CID 139425410
N-acetyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide
CID 154680031
9-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-9,10-diazaspiro[5.6]dodecane-2,4-dione
CID 155577264
4-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-4-oxobutanamide
CID 157372914
3-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide
CID 155592177
N-(5-amino-3-methyl-2-pyridinyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 115910697
3-[4-(5-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide
CID 155592131
4-N-methylcyclohexane-1,4-dicarboxamide
CID 131039944
N-(2-amino-5-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 115912185
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-pyridin-2-ylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione
CID 167065880

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]-N-methylcyclopentane-1-carboxamide?
The IUPAC name of 3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]-N-methylcyclopentane-1-carboxamide (CID 155592082) is 3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for 3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for 3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]-N-methylcyclopentane-1-carboxamide is CC#Cc1cc(C)c(C2C(=O)CC(C3CCC(C(=O)NC)C3)CC2=O)c(C)c1.
What is the InChIKey of 3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]-N-methylcyclopentane-1-carboxamide?
The InChIKey is HRMDBMCBHCRBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-5-6-16-9-14(2)22(15(3)10-16)23-20(26)12-19(13-21(23)27)17-7-8-18(11-17)24(28)25-4/h9-10,17-19,23H,7-8,11-13H2,1-4H3,(H,25,28).
What are the key properties of 3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]-N-methylcyclopentane-1-carboxamide?
3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]-N-methylcyclopentane-1-carboxamide has a molecular weight of 379.50 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 155592082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).