(1R,4R,6S,7Z,15R,17R)-4-(2-cyclopropylsulfonylacetyl)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione

C39H47N3O7S2 — CID 159776826

About (1R,4R,6S,7Z,15R,17R)-4-(2-cyclopropylsulfonylacetyl)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione

(1R,4R,6S,7Z,15R,17R)-4-(2-cyclopropylsulfonylacetyl)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione (PubChem CID 159776826) has the molecular formula C39H47N3O7S2 and a molecular weight of 733.95 g/mol. Its IUPAC name is (1R,4R,6S,7Z,15R,17R)-4-(2-cyclopropylsulfonylacetyl)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione.

Molecular Properties

• Compound Name: (1R,4R,6S,7Z,15R,17R)-4-(2-cyclopropylsulfonylacetyl)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione
• PubChem CID: 159776826
• Molecular Formula: C39H47N3O7S2
• Molecular Weight: 733.95 g/mol
• Exact Mass: 733.29
• IUPAC Name: (1R,4R,6S,7Z,15R,17R)-4-(2-cyclopropylsulfonylacetyl)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)CS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1
• InChI: InChI=1S/C39H47N3O7S2/c1-23(2)33-21-50-37(41-33)32-18-35(28-13-10-25(48-4)17-31(28)40-32)49-26-15-29-30(16-26)38(45)42(3)14-8-6-5-7-9-24-19-39(24,20-34(29)43)36(44)22-51(46,47)27-11-12-27/h7,9-10,13,17-18,21,23-24,26-27,29-30H,5-6,8,11-12,14-16,19-20,22H2,1-4H3/b9-7-/t24-,26-,29-,30-,39-/m1/s1
• InChIKey: SWGWZNGBOORSDL-YHPDZAAOSA-N
• XLogP: 6.57
• TPSA: 132.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.95
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
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 (1R,4R,6S,7Z,15R,17R)-4-(2-cyclopropylsulfonylacetyl)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione?

The IUPAC name of (1R,4R,6S,7Z,15R,17R)-4-(2-cyclopropylsulfonylacetyl)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione (CID 159776826) is (1R,4R,6S,7Z,15R,17R)-4-(2-cyclopropylsulfonylacetyl)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione.

What is the SMILES notation for (1R,4R,6S,7Z,15R,17R)-4-(2-cyclopropylsulfonylacetyl)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione?

The canonical SMILES for (1R,4R,6S,7Z,15R,17R)-4-(2-cyclopropylsulfonylacetyl)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)CS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1.

What is the InChIKey of (1R,4R,6S,7Z,15R,17R)-4-(2-cyclopropylsulfonylacetyl)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione?

The InChIKey is SWGWZNGBOORSDL-YHPDZAAOSA-N. The full InChI is InChI=1S/C39H47N3O7S2/c1-23(2)33-21-50-37(41-33)32-18-35(28-13-10-25(48-4)17-31(28)40-32)49-26-15-29-30(16-26)38(45)42(3)14-8-6-5-7-9-24-19-39(24,20-34(29)43)36(44)22-51(46,47)27-11-12-27/h7,9-10,13,17-18,21,23-24,26-27,29-30H,5-6,8,11-12,14-16,19-20,22H2,1-4H3/b9-7-/t24-,26-,29-,30-,39-/m1/s1.

What are the key properties of (1R,4R,6S,7Z,15R,17R)-4-(2-cyclopropylsulfonylacetyl)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione?

(1R,4R,6S,7Z,15R,17R)-4-(2-cyclopropylsulfonylacetyl)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione has a molecular weight of 733.95 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,6S,7Z,15R,17R)-4-(2-cyclopropylsulfonylacetyl)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione is sourced from PubChem (CID 159776826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).