ethyl (1R,4R,6S,15R,17R)-17-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

C36H42N4O6S — CID 91243940

About ethyl (1R,4R,6S,15R,17R)-17-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

ethyl (1R,4R,6S,15R,17R)-17-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (PubChem CID 91243940) has the molecular formula C36H42N4O6S and a molecular weight of 658.82 g/mol. Its IUPAC name is ethyl (1R,4R,6S,15R,17R)-17-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,4R,6S,15R,17R)-17-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
• PubChem CID: 91243940
• Molecular Formula: C36H42N4O6S
• Molecular Weight: 658.82 g/mol
• Exact Mass: 658.28
• IUPAC Name: ethyl (1R,4R,6S,15R,17R)-17-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
• SMILES: CCOC(=O)[C@@]12C[C@H]1C=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc3nc(-c4nc(C5CC5)cs4)cc4cc(OC)ccc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C36H42N4O6S/c1-4-45-35(43)36-19-23(36)9-7-5-6-8-14-40(2)34(42)28-18-25(17-27(28)31(41)39-36)46-32-26-13-12-24(44-3)15-22(26)16-29(37-32)33-38-30(20-47-33)21-10-11-21/h7,9,12-13,15-16,20-21,23,25,27-28H,4-6,8,10-11,14,17-19H2,1-3H3,(H,39,41)/t23-,25-,27-,28-,36-/m1/s1
• InChIKey: FDXSYZPEAOWKDD-MOEASTDBSA-N
• XLogP: 5.65
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.82
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
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 ethyl (1R,4R,6S,15R,17R)-17-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?

The IUPAC name of ethyl (1R,4R,6S,15R,17R)-17-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (CID 91243940) is ethyl (1R,4R,6S,15R,17R)-17-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate.

What is the SMILES notation for ethyl (1R,4R,6S,15R,17R)-17-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?

The canonical SMILES for ethyl (1R,4R,6S,15R,17R)-17-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate is CCOC(=O)[C@@]12C[C@H]1C=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc3nc(-c4nc(C5CC5)cs4)cc4cc(OC)ccc34)C[C@H]1C(=O)N2.

What is the InChIKey of ethyl (1R,4R,6S,15R,17R)-17-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?

The InChIKey is FDXSYZPEAOWKDD-MOEASTDBSA-N. The full InChI is InChI=1S/C36H42N4O6S/c1-4-45-35(43)36-19-23(36)9-7-5-6-8-14-40(2)34(42)28-18-25(17-27(28)31(41)39-36)46-32-26-13-12-24(44-3)15-22(26)16-29(37-32)33-38-30(20-47-33)21-10-11-21/h7,9,12-13,15-16,20-21,23,25,27-28H,4-6,8,10-11,14,17-19H2,1-3H3,(H,39,41)/t23-,25-,27-,28-,36-/m1/s1.

What are the key properties of ethyl (1R,4R,6S,15R,17R)-17-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?

ethyl (1R,4R,6S,15R,17R)-17-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate has a molecular weight of 658.82 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,4R,6S,15R,17R)-17-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate is sourced from PubChem (CID 91243940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).