9-methyl-4-[2-(4-methylcyclohexyl)acetyl]-10-[(4-methylcyclohexyl)carbamoyl]perylene-3-carboxylate

C39H40NO4- — CID 58526820

IUPAC9-methyl-4-[2-(4-methylcyclohexyl)acetyl]-10-[(4-methylcyclohexyl)carbamoyl]perylene-3-carboxylate
SMILESCc1ccc2c3ccc(C(=O)CC4CCC(C)CC4)c4c(C(=O)[O-])ccc(c5ccc(C(=O)NC6CCC(C)CC6)c1c52)c43
InChIInChI=1S/C39H41NO4/c1-21-4-9-24(10-5-21)20-33(41)30-17-14-28-26-13-8-23(3)34-31(38(42)40-25-11-6-22(2)7-12-25)18-15-27(35(26)34)29-16-19-32(39(43)44)37(30)36(28)29/h8,13-19,21-22,24-25H,4-7,9-12,20H2,1-3H3,(H,40,42)(H,43,44)/p-1
InChIKeyFZAFBAPQNKFPBY-UHFFFAOYSA-M
MW586.75 g/mol
LogP8.12
Rot. Bonds6

About 9-methyl-4-[2-(4-methylcyclohexyl)acetyl]-10-[(4-methylcyclohexyl)carbamoyl]perylene-3-carboxylate

9-methyl-4-[2-(4-methylcyclohexyl)acetyl]-10-[(4-methylcyclohexyl)carbamoyl]perylene-3-carboxylate (PubChem CID 58526820) has the molecular formula C39H40NO4- and a molecular weight of 586.75 g/mol. Its IUPAC name is 9-methyl-4-[2-(4-methylcyclohexyl)acetyl]-10-[(4-methylcyclohexyl)carbamoyl]perylene-3-carboxylate.

Molecular Properties

Compound Name9-methyl-4-[2-(4-methylcyclohexyl)acetyl]-10-[(4-methylcyclohexyl)carbamoyl]perylene-3-carboxylate
PubChem CID58526820
Molecular FormulaC39H40NO4-
Molecular Weight586.75 g/mol
Exact Mass586.30
IUPAC Name9-methyl-4-[2-(4-methylcyclohexyl)acetyl]-10-[(4-methylcyclohexyl)carbamoyl]perylene-3-carboxylate
SMILESCc1ccc2c3ccc(C(=O)CC4CCC(C)CC4)c4c(C(=O)[O-])ccc(c5ccc(C(=O)NC6CCC(C)CC6)c1c52)c43
InChIInChI=1S/C39H41NO4/c1-21-4-9-24(10-5-21)20-33(41)30-17-14-28-26-13-8-23(3)34-31(38(42)40-25-11-6-22(2)7-12-25)18-15-27(35(26)34)29-16-19-32(39(43)44)37(30)36(28)29/h8,13-19,21-22,24-25H,4-7,9-12,20H2,1-3H3,(H,40,42)(H,43,44)/p-1
InChIKeyFZAFBAPQNKFPBY-UHFFFAOYSA-M
XLogP8.12
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.75
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(2-cyclopentylacetyl)-10-(cyclopentylcarbamoyl)-9-methylperylene-3-carboxylate;bis(tripropylazanium)
CID 158629333
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
8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid
CID 58526808
4-methyl-5-[(4-methylcyclohexyl)carbamoyl]-8-[2-(4-methylcyclohexyl)ethyl]naphthalene-1-carboxylic acid
CID 58526812
diethyl 4-[4-(4-methylcyclohexyl)butanoyl]-8-[(4-methylcyclohexyl)carbamoyl]naphthalene-1,5-dicarboxylate
CID 123642108
2,3-dihydroxy-N-(4-propylcyclohexyl)benzamide
CID 114344117
5-amino-2,4-dimethyl-N-(4-methylcyclohexyl)benzamide
CID 102704816
5-amino-2-chloro-N-(4-methylcyclohexyl)benzamide
CID 16796108
N-(4-ethylcyclohexyl)-4-fluoro-2-methylbenzamide
CID 112702388
5-methyl-N-(4-methylcyclohexyl)-2-(propylamino)benzamide
CID 63500938
5-amino-N-(4-ethylcyclohexyl)-2-methylbenzamide
CID 61466325

Frequently Asked Questions

What is the IUPAC name of 9-methyl-4-[2-(4-methylcyclohexyl)acetyl]-10-[(4-methylcyclohexyl)carbamoyl]perylene-3-carboxylate?
The IUPAC name of 9-methyl-4-[2-(4-methylcyclohexyl)acetyl]-10-[(4-methylcyclohexyl)carbamoyl]perylene-3-carboxylate (CID 58526820) is 9-methyl-4-[2-(4-methylcyclohexyl)acetyl]-10-[(4-methylcyclohexyl)carbamoyl]perylene-3-carboxylate.
What is the SMILES notation for 9-methyl-4-[2-(4-methylcyclohexyl)acetyl]-10-[(4-methylcyclohexyl)carbamoyl]perylene-3-carboxylate?
The canonical SMILES for 9-methyl-4-[2-(4-methylcyclohexyl)acetyl]-10-[(4-methylcyclohexyl)carbamoyl]perylene-3-carboxylate is Cc1ccc2c3ccc(C(=O)CC4CCC(C)CC4)c4c(C(=O)[O-])ccc(c5ccc(C(=O)NC6CCC(C)CC6)c1c52)c43.
What is the InChIKey of 9-methyl-4-[2-(4-methylcyclohexyl)acetyl]-10-[(4-methylcyclohexyl)carbamoyl]perylene-3-carboxylate?
The InChIKey is FZAFBAPQNKFPBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H41NO4/c1-21-4-9-24(10-5-21)20-33(41)30-17-14-28-26-13-8-23(3)34-31(38(42)40-25-11-6-22(2)7-12-25)18-15-27(35(26)34)29-16-19-32(39(43)44)37(30)36(28)29/h8,13-19,21-22,24-25H,4-7,9-12,20H2,1-3H3,(H,40,42)(H,43,44)/p-1.
What are the key properties of 9-methyl-4-[2-(4-methylcyclohexyl)acetyl]-10-[(4-methylcyclohexyl)carbamoyl]perylene-3-carboxylate?
9-methyl-4-[2-(4-methylcyclohexyl)acetyl]-10-[(4-methylcyclohexyl)carbamoyl]perylene-3-carboxylate has a molecular weight of 586.75 g/mol, XLogP of 8.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4-[2-(4-methylcyclohexyl)acetyl]-10-[(4-methylcyclohexyl)carbamoyl]perylene-3-carboxylate is sourced from PubChem (CID 58526820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).