(1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C36H42N4O7S2 — CID 58535041

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

(1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 58535041) has the molecular formula C36H42N4O7S2 and a molecular weight of 706.89 g/mol. Its IUPAC name is (1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• PubChem CID: 58535041
• Molecular Formula: C36H42N4O7S2
• Molecular Weight: 706.89 g/mol
• Exact Mass: 706.25
• IUPAC Name: (1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nccs3)nc2c1C
• InChI: InChI=1S/C36H42N4O7S2/c1-21-30(46-3)12-11-25-31(18-28(38-32(21)25)33-37-13-15-48-33)47-23-16-26-27(17-23)34(42)40(2)14-7-5-4-6-8-22-19-36(22,20-29(26)41)35(43)39-49(44,45)24-9-10-24/h6,8,11-13,15,18,22-24,26-27H,4-5,7,9-10,14,16-17,19-20H2,1-3H3,(H,39,43)/b8-6-/t22-,23+,26+,27+,36+/m0/s1
• InChIKey: ATAGZHPPEPBCFI-XWDDRUBTSA-N
• XLogP: 5.22
• TPSA: 144.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.89
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
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,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The IUPAC name of (1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 58535041) is (1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

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

The canonical SMILES for (1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nccs3)nc2c1C.

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

The InChIKey is ATAGZHPPEPBCFI-XWDDRUBTSA-N. The full InChI is InChI=1S/C36H42N4O7S2/c1-21-30(46-3)12-11-25-31(18-28(38-32(21)25)33-37-13-15-48-33)47-23-16-26-27(17-23)34(42)40(2)14-7-5-4-6-8-22-19-36(22,20-29(26)41)35(43)39-49(44,45)24-9-10-24/h6,8,11-13,15,18,22-24,26-27H,4-5,7,9-10,14,16-17,19-20H2,1-3H3,(H,39,43)/b8-6-/t22-,23+,26+,27+,36+/m0/s1.

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

(1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 706.89 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 58535041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).