[4-[3-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-propylanilino]cyclohexyl]carbamic acid

C35H46N4O6 — CID 90241785

About [4-[3-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-propylanilino]cyclohexyl]carbamic acid

[4-[3-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-propylanilino]cyclohexyl]carbamic acid (PubChem CID 90241785) has the molecular formula C35H46N4O6 and a molecular weight of 618.78 g/mol. Its IUPAC name is [4-[3-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-propylanilino]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[3-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-propylanilino]cyclohexyl]carbamic acid
• PubChem CID: 90241785
• Molecular Formula: C35H46N4O6
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.34
• IUPAC Name: [4-[3-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-propylanilino]cyclohexyl]carbamic acid
• SMILES: CCCN(c1cc(-c2ccc(OCCOC)cc2)cc(C(=O)NCc2c(C)[nH]c(C)cc2=O)c1C)C1CCC(NC(=O)O)CC1
• InChI: InChI=1S/C35H46N4O6/c1-6-15-39(28-11-9-27(10-12-28)38-35(42)43)32-20-26(25-7-13-29(14-8-25)45-17-16-44-5)19-30(23(32)3)34(41)36-21-31-24(4)37-22(2)18-33(31)40/h7-8,13-14,18-20,27-28,38H,6,9-12,15-17,21H2,1-5H3,(H,36,41)(H,37,40)(H,42,43)
• InChIKey: HGBDAHMYGSJYSF-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 132.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-propylanilino]cyclohexyl]carbamic acid?

The IUPAC name of [4-[3-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-propylanilino]cyclohexyl]carbamic acid (CID 90241785) is [4-[3-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-propylanilino]cyclohexyl]carbamic acid.

What is the SMILES notation for [4-[3-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-propylanilino]cyclohexyl]carbamic acid?

The canonical SMILES for [4-[3-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-propylanilino]cyclohexyl]carbamic acid is CCCN(c1cc(-c2ccc(OCCOC)cc2)cc(C(=O)NCc2c(C)[nH]c(C)cc2=O)c1C)C1CCC(NC(=O)O)CC1.

What is the InChIKey of [4-[3-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-propylanilino]cyclohexyl]carbamic acid?

The InChIKey is HGBDAHMYGSJYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O6/c1-6-15-39(28-11-9-27(10-12-28)38-35(42)43)32-20-26(25-7-13-29(14-8-25)45-17-16-44-5)19-30(23(32)3)34(41)36-21-31-24(4)37-22(2)18-33(31)40/h7-8,13-14,18-20,27-28,38H,6,9-12,15-17,21H2,1-5H3,(H,36,41)(H,37,40)(H,42,43).

What are the key properties of [4-[3-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-propylanilino]cyclohexyl]carbamic acid?

[4-[3-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-propylanilino]cyclohexyl]carbamic acid has a molecular weight of 618.78 g/mol, XLogP of 5.72, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-propylanilino]cyclohexyl]carbamic acid is sourced from PubChem (CID 90241785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).