(4R,6S,7E,15S,17S)-17-(2-cyano-7-methoxy-8-methylquinolin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C33H40N6O7S — CID 122195873

About (4R,6S,7E,15S,17S)-17-(2-cyano-7-methoxy-8-methylquinolin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(4R,6S,7E,15S,17S)-17-(2-cyano-7-methoxy-8-methylquinolin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 122195873) has the molecular formula C33H40N6O7S and a molecular weight of 664.79 g/mol. Its IUPAC name is (4R,6S,7E,15S,17S)-17-(2-cyano-7-methoxy-8-methylquinolin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (4R,6S,7E,15S,17S)-17-(2-cyano-7-methoxy-8-methylquinolin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• PubChem CID: 122195873
• Molecular Formula: C33H40N6O7S
• Molecular Weight: 664.79 g/mol
• Exact Mass: 664.27
• IUPAC Name: (4R,6S,7E,15S,17S)-17-(2-cyano-7-methoxy-8-methylquinolin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N4C3)cc(C#N)nc2c1C
• InChI: InChI=1S/C33H40N6O7S/c1-20-26(45-4)11-10-24-27(15-22(18-34)35-28(20)24)46-23-16-25-29(40)38(3)14-8-6-5-7-9-21-17-33(21,36-31(42)39(25)19-23)30(41)37-47(43,44)32(2)12-13-32/h7,9-11,15,21,23,25H,5-6,8,12-14,16-17,19H2,1-4H3,(H,36,42)(H,37,41)/b9-7+/t21-,23+,25+,33-/m1/s1
• InChIKey: FUHJVLPJOZYPHV-PJELJGSUSA-N
• XLogP: 2.91
• TPSA: 171.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.79
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7E,15S,17S)-17-(2-cyano-7-methoxy-8-methylquinolin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The IUPAC name of (4R,6S,7E,15S,17S)-17-(2-cyano-7-methoxy-8-methylquinolin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 122195873) is (4R,6S,7E,15S,17S)-17-(2-cyano-7-methoxy-8-methylquinolin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

What is the SMILES notation for (4R,6S,7E,15S,17S)-17-(2-cyano-7-methoxy-8-methylquinolin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The canonical SMILES for (4R,6S,7E,15S,17S)-17-(2-cyano-7-methoxy-8-methylquinolin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N4C3)cc(C#N)nc2c1C.

What is the InChIKey of (4R,6S,7E,15S,17S)-17-(2-cyano-7-methoxy-8-methylquinolin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The InChIKey is FUHJVLPJOZYPHV-PJELJGSUSA-N. The full InChI is InChI=1S/C33H40N6O7S/c1-20-26(45-4)11-10-24-27(15-22(18-34)35-28(20)24)46-23-16-25-29(40)38(3)14-8-6-5-7-9-21-17-33(21,36-31(42)39(25)19-23)30(41)37-47(43,44)32(2)12-13-32/h7,9-11,15,21,23,25H,5-6,8,12-14,16-17,19H2,1-4H3,(H,36,42)(H,37,41)/b9-7+/t21-,23+,25+,33-/m1/s1.

What are the key properties of (4R,6S,7E,15S,17S)-17-(2-cyano-7-methoxy-8-methylquinolin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

(4R,6S,7E,15S,17S)-17-(2-cyano-7-methoxy-8-methylquinolin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 664.79 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,7E,15S,17S)-17-(2-cyano-7-methoxy-8-methylquinolin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 122195873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).