N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane

C34H43N3O3 — CID 144643632

About N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane

N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane (PubChem CID 144643632) has the molecular formula C34H43N3O3 and a molecular weight of 541.74 g/mol. Its IUPAC name is N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane.

Molecular Properties

• Compound Name: N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane
• PubChem CID: 144643632
• Molecular Formula: C34H43N3O3
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.33
• IUPAC Name: N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane
• SMILES: CC.Cc1ccc(O)cc1C12CCN(CC3CC3)C(C)C1Cc1cc(C(=O)NCc3ccccc3)c(=O)[nH]c1C2
• InChI: InChI=1S/C32H37N3O3.C2H6/c1-20-8-11-25(36)16-27(20)32-12-13-35(19-23-9-10-23)21(2)28(32)15-24-14-26(31(38)34-29(24)17-32)30(37)33-18-22-6-4-3-5-7-22;1-2/h3-8,11,14,16,21,23,28,36H,9-10,12-13,15,17-19H2,1-2H3,(H,33,37)(H,34,38);1-2H3
• InChIKey: UWFAKILCDYILEV-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 85.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane?

The IUPAC name of N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane (CID 144643632) is N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane.

What is the SMILES notation for N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane?

The canonical SMILES for N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane is CC.Cc1ccc(O)cc1C12CCN(CC3CC3)C(C)C1Cc1cc(C(=O)NCc3ccccc3)c(=O)[nH]c1C2.

What is the InChIKey of N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane?

The InChIKey is UWFAKILCDYILEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3.C2H6/c1-20-8-11-25(36)16-27(20)32-12-13-35(19-23-9-10-23)21(2)28(32)15-24-14-26(31(38)34-29(24)17-32)30(37)33-18-22-6-4-3-5-7-22;1-2/h3-8,11,14,16,21,23,28,36H,9-10,12-13,15,17-19H2,1-2H3,(H,33,37)(H,34,38);1-2H3.

What are the key properties of N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane?

N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane has a molecular weight of 541.74 g/mol, XLogP of 5.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane is sourced from PubChem (CID 144643632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).