N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane

C31H45N3O4 — CID 144643715

About N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane

N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane (PubChem CID 144643715) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane.

Molecular Properties

• Compound Name: N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane
• PubChem CID: 144643715
• Molecular Formula: C31H45N3O4
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.34
• IUPAC Name: N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane
• SMILES: CC.Cc1ccc(O)cc1C12CCN(C)C(C)C1(O)Cc1cc(C(=O)NCC3CCCCC3)c(=O)[nH]c1C2
• InChI: InChI=1S/C29H39N3O4.C2H6/c1-18-9-10-22(33)14-24(18)28-11-12-32(3)19(2)29(28,36)15-21-13-23(27(35)31-25(21)16-28)26(34)30-17-20-7-5-4-6-8-20;1-2/h9-10,13-14,19-20,33,36H,4-8,11-12,15-17H2,1-3H3,(H,30,34)(H,31,35);1-2H3
• InChIKey: ZGUSHQSLGSTZDV-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 105.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane?

The IUPAC name of N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane (CID 144643715) is N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane.

What is the SMILES notation for N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane?

The canonical SMILES for N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane is CC.Cc1ccc(O)cc1C12CCN(C)C(C)C1(O)Cc1cc(C(=O)NCC3CCCCC3)c(=O)[nH]c1C2.

What is the InChIKey of N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane?

The InChIKey is ZGUSHQSLGSTZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4.C2H6/c1-18-9-10-22(33)14-24(18)28-11-12-32(3)19(2)29(28,36)15-21-13-23(27(35)31-25(21)16-28)26(34)30-17-20-7-5-4-6-8-20;1-2/h9-10,13-14,19-20,33,36H,4-8,11-12,15-17H2,1-3H3,(H,30,34)(H,31,35);1-2H3.

What are the key properties of N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane?

N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane has a molecular weight of 523.72 g/mol, XLogP of 4.22, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane is sourced from PubChem (CID 144643715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).