4-methyl-5-[(4-methylcyclohexyl)carbamoyl]-8-[2-(4-methylcyclohexyl)ethyl]naphthalene-1-carboxylic acid

C29H39NO3 — CID 58526812

IUPAC4-methyl-5-[(4-methylcyclohexyl)carbamoyl]-8-[2-(4-methylcyclohexyl)ethyl]naphthalene-1-carboxylic acid
SMILESCc1ccc(C(=O)O)c2c(CCC3CCC(C)CC3)ccc(C(=O)NC3CCC(C)CC3)c12
InChIInChI=1S/C29H39NO3/c1-18-4-9-21(10-5-18)11-12-22-13-17-24(28(31)30-23-14-6-19(2)7-15-23)26-20(3)8-16-25(27(22)26)29(32)33/h8,13,16-19,21,23H,4-7,9-12,14-15H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyFJDOMHLCWJWSDC-UHFFFAOYSA-N
MW449.64 g/mol
LogP6.91
Rot. Bonds6

About 4-methyl-5-[(4-methylcyclohexyl)carbamoyl]-8-[2-(4-methylcyclohexyl)ethyl]naphthalene-1-carboxylic acid

4-methyl-5-[(4-methylcyclohexyl)carbamoyl]-8-[2-(4-methylcyclohexyl)ethyl]naphthalene-1-carboxylic acid (PubChem CID 58526812) has the molecular formula C29H39NO3 and a molecular weight of 449.64 g/mol. Its IUPAC name is 4-methyl-5-[(4-methylcyclohexyl)carbamoyl]-8-[2-(4-methylcyclohexyl)ethyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-5-[(4-methylcyclohexyl)carbamoyl]-8-[2-(4-methylcyclohexyl)ethyl]naphthalene-1-carboxylic acid
PubChem CID58526812
Molecular FormulaC29H39NO3
Molecular Weight449.64 g/mol
Exact Mass449.29
IUPAC Name4-methyl-5-[(4-methylcyclohexyl)carbamoyl]-8-[2-(4-methylcyclohexyl)ethyl]naphthalene-1-carboxylic acid
SMILESCc1ccc(C(=O)O)c2c(CCC3CCC(C)CC3)ccc(C(=O)NC3CCC(C)CC3)c12
InChIInChI=1S/C29H39NO3/c1-18-4-9-21(10-5-18)11-12-22-13-17-24(28(31)30-23-14-6-19(2)7-15-23)26-20(3)8-16-25(27(22)26)29(32)33/h8,13,16-19,21,23H,4-7,9-12,14-15H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyFJDOMHLCWJWSDC-UHFFFAOYSA-N
XLogP6.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-methyl-5-[(4-methylcyclohexyl)carbamoyl]-8-[2-(4-methylcyclohexyl)ethyl]naphthalene-1-carboxylic acid with MolForge

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Related Compounds

8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid
CID 58526808
9-methyl-4-[2-(4-methylcyclohexyl)acetyl]-10-[(4-methylcyclohexyl)carbamoyl]perylene-3-carboxylate
CID 58526820
4-[2-(cyclohexylamino)-2-oxoethyl]-8-(cyclohexylcarbamoyl)naphthalene-1,5-dicarboxylic acid
CID 123214250
diethyl 4-[4-(4-methylcyclohexyl)butanoyl]-8-[(4-methylcyclohexyl)carbamoyl]naphthalene-1,5-dicarboxylate
CID 123642108
5-methyl-8-[2-(4-pentylcyclohexyl)acetyl]-4-[(4-pentylcyclohexyl)carbamoyl]naphthalene-1-carboxylate
CID 58526816
4-(2-cyclohexylacetyl)-10-(cyclohexylcarbamoyl)-9-methylperylene-3-carboxylic acid
CID 58526845
4-[(4-propylcyclohexyl)carbamoyl]benzoic acid
CID 61409748
2,3-dihydroxy-N-(4-propylcyclohexyl)benzamide
CID 114344117
2-[(4-methylcyclohexyl)carbamoyl]pyridine-3-carboxylic acid
CID 53270856
3-methyl-2-[(4-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61184202
N-[4-[2-[4-(hydroxycarbamoyl)-2-methylphenyl]ethyl]cyclohexyl]naphthalene-2-carboxamide
CID 142804428
5-chloro-N-cyclopropyl-2-methylbenzamide;5-chloro-2-methylbenzoic acid
CID 159378418

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(4-methylcyclohexyl)carbamoyl]-8-[2-(4-methylcyclohexyl)ethyl]naphthalene-1-carboxylic acid?
The IUPAC name of 4-methyl-5-[(4-methylcyclohexyl)carbamoyl]-8-[2-(4-methylcyclohexyl)ethyl]naphthalene-1-carboxylic acid (CID 58526812) is 4-methyl-5-[(4-methylcyclohexyl)carbamoyl]-8-[2-(4-methylcyclohexyl)ethyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-methyl-5-[(4-methylcyclohexyl)carbamoyl]-8-[2-(4-methylcyclohexyl)ethyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 4-methyl-5-[(4-methylcyclohexyl)carbamoyl]-8-[2-(4-methylcyclohexyl)ethyl]naphthalene-1-carboxylic acid is Cc1ccc(C(=O)O)c2c(CCC3CCC(C)CC3)ccc(C(=O)NC3CCC(C)CC3)c12.
What is the InChIKey of 4-methyl-5-[(4-methylcyclohexyl)carbamoyl]-8-[2-(4-methylcyclohexyl)ethyl]naphthalene-1-carboxylic acid?
The InChIKey is FJDOMHLCWJWSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO3/c1-18-4-9-21(10-5-18)11-12-22-13-17-24(28(31)30-23-14-6-19(2)7-15-23)26-20(3)8-16-25(27(22)26)29(32)33/h8,13,16-19,21,23H,4-7,9-12,14-15H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 4-methyl-5-[(4-methylcyclohexyl)carbamoyl]-8-[2-(4-methylcyclohexyl)ethyl]naphthalene-1-carboxylic acid?
4-methyl-5-[(4-methylcyclohexyl)carbamoyl]-8-[2-(4-methylcyclohexyl)ethyl]naphthalene-1-carboxylic acid has a molecular weight of 449.64 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(4-methylcyclohexyl)carbamoyl]-8-[2-(4-methylcyclohexyl)ethyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 58526812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).