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

C39H50N6O7S2 — CID 57330335

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

(1S,4R,6S,7Z,17R)-17-[7-methoxy-8-methyl-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13,17-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 57330335) has the molecular formula C39H50N6O7S2 and a molecular weight of 779.00 g/mol. Its IUPAC name is (1S,4R,6S,7Z,17R)-17-[7-methoxy-8-methyl-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13,17-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,17R)-17-[7-methoxy-8-methyl-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13,17-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• PubChem CID: 57330335
• Molecular Formula: C39H50N6O7S2
• Molecular Weight: 779.00 g/mol
• Exact Mass: 778.32
• IUPAC Name: (1S,4R,6S,7Z,17R)-17-[7-methoxy-8-methyl-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13,17-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(O[C@]3(C)C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCN(C)C(=O)N4C3)cc(-c3csc(C(C)C)n3)nc2c1C
• InChI: InChI=1S/C39H50N6O7S2/c1-23(2)34-41-28(21-53-34)27-18-31(26-13-14-30(51-7)24(3)32(26)40-27)52-37(4)20-29-33(46)42-39(35(47)43-54(49,50)38(5)15-16-38)19-25(39)12-10-8-9-11-17-44(6)36(48)45(29)22-37/h10,12-14,18,21,23,25,29H,8-9,11,15-17,19-20,22H2,1-7H3,(H,42,46)(H,43,47)/b12-10-/t25-,29+,37-,39-/m1/s1
• InChIKey: CGDJGNVKDGHPIG-ZQEGARAYSA-N
• XLogP: 5.68
• TPSA: 160.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.00
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,4R,6S,7Z,17R)-17-[7-methoxy-8-methyl-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13,17-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 57330335) is (1S,4R,6S,7Z,17R)-17-[7-methoxy-8-methyl-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13,17-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

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

The canonical SMILES for (1S,4R,6S,7Z,17R)-17-[7-methoxy-8-methyl-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13,17-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1ccc2c(O[C@]3(C)C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCN(C)C(=O)N4C3)cc(-c3csc(C(C)C)n3)nc2c1C.

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

The InChIKey is CGDJGNVKDGHPIG-ZQEGARAYSA-N. The full InChI is InChI=1S/C39H50N6O7S2/c1-23(2)34-41-28(21-53-34)27-18-31(26-13-14-30(51-7)24(3)32(26)40-27)52-37(4)20-29-33(46)42-39(35(47)43-54(49,50)38(5)15-16-38)19-25(39)12-10-8-9-11-17-44(6)36(48)45(29)22-37/h10,12-14,18,21,23,25,29H,8-9,11,15-17,19-20,22H2,1-7H3,(H,42,46)(H,43,47)/b12-10-/t25-,29+,37-,39-/m1/s1.

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

(1S,4R,6S,7Z,17R)-17-[7-methoxy-8-methyl-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13,17-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 779.00 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,17R)-17-[7-methoxy-8-methyl-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13,17-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 57330335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).