(1S,4R,6S,7Z,11S,13R,18R)-N-cyclobutylsulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C34H44N4O7S — CID 122626425

About (1S,4R,6S,7Z,11S,13R,18R)-N-cyclobutylsulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,11S,13R,18R)-N-cyclobutylsulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 122626425) has the molecular formula C34H44N4O7S and a molecular weight of 652.81 g/mol. Its IUPAC name is (1S,4R,6S,7Z,11S,13R,18R)-N-cyclobutylsulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,11S,13R,18R)-N-cyclobutylsulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 122626425
• Molecular Formula: C34H44N4O7S
• Molecular Weight: 652.81 g/mol
• Exact Mass: 652.29
• IUPAC Name: (1S,4R,6S,7Z,11S,13R,18R)-N-cyclobutylsulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CCC5)C[C@H]4/C=C\CC[C@H](C)C[C@@H](C)CC(=O)N3C2)c2ccccc12
• InChI: InChI=1S/C34H44N4O7S/c1-21-9-4-5-10-23-18-34(23,33(41)37-46(42,43)25-11-8-12-25)36-31(40)28-17-24(20-38(28)30(39)16-22(2)15-21)45-32-27-14-7-6-13-26(27)29(44-3)19-35-32/h5-7,10,13-14,19,21-25,28H,4,8-9,11-12,15-18,20H2,1-3H3,(H,36,40)(H,37,41)/b10-5-/t21-,22+,23+,24+,28-,34+/m0/s1
• InChIKey: WCXTVJXLWFBKQP-ZWYLKPILSA-N
• XLogP: 3.87
• TPSA: 144.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.81
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,11S,13R,18R)-N-cyclobutylsulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,11S,13R,18R)-N-cyclobutylsulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 122626425) is (1S,4R,6S,7Z,11S,13R,18R)-N-cyclobutylsulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,11S,13R,18R)-N-cyclobutylsulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,11S,13R,18R)-N-cyclobutylsulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CCC5)C[C@H]4/C=C\CC[C@H](C)C[C@@H](C)CC(=O)N3C2)c2ccccc12.

What is the InChIKey of (1S,4R,6S,7Z,11S,13R,18R)-N-cyclobutylsulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is WCXTVJXLWFBKQP-ZWYLKPILSA-N. The full InChI is InChI=1S/C34H44N4O7S/c1-21-9-4-5-10-23-18-34(23,33(41)37-46(42,43)25-11-8-12-25)36-31(40)28-17-24(20-38(28)30(39)16-22(2)15-21)45-32-27-14-7-6-13-26(27)29(44-3)19-35-32/h5-7,10,13-14,19,21-25,28H,4,8-9,11-12,15-18,20H2,1-3H3,(H,36,40)(H,37,41)/b10-5-/t21-,22+,23+,24+,28-,34+/m0/s1.

What are the key properties of (1S,4R,6S,7Z,11S,13R,18R)-N-cyclobutylsulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,11S,13R,18R)-N-cyclobutylsulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 652.81 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,11S,13R,18R)-N-cyclobutylsulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 122626425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).