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

C35H46N4O7S — CID 71005076

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

(1S,4R,6S,7Z,11S,13R,18R)-18-(4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 71005076) has the molecular formula C35H46N4O7S and a molecular weight of 666.84 g/mol. Its IUPAC name is (1S,4R,6S,7Z,11S,13R,18R)-18-(4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-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)-18-(4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 71005076
• Molecular Formula: C35H46N4O7S
• Molecular Weight: 666.84 g/mol
• Exact Mass: 666.31
• IUPAC Name: (1S,4R,6S,7Z,11S,13R,18R)-18-(4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CCOc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@H](C)C[C@@H](C)CC(=O)N3C2)c2ccccc12
• InChI: InChI=1S/C35H46N4O7S/c1-5-45-29-20-36-32(27-13-9-8-12-26(27)29)46-25-18-28-31(41)37-35(33(42)38-47(43,44)34(4)14-15-34)19-24(35)11-7-6-10-22(2)16-23(3)17-30(40)39(28)21-25/h7-9,11-13,20,22-25,28H,5-6,10,14-19,21H2,1-4H3,(H,37,41)(H,38,42)/b11-7-/t22-,23+,24+,25+,28-,35+/m0/s1
• InChIKey: VFNUWDOTDMHUPZ-UBFBTOAVSA-N
• XLogP: 4.26
• TPSA: 144.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.84
LogP ≤ 5	4.26
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)-18-(4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-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)-18-(4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 71005076) is (1S,4R,6S,7Z,11S,13R,18R)-18-(4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-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)-18-(4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-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)-18-(4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CCOc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)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)-18-(4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is VFNUWDOTDMHUPZ-UBFBTOAVSA-N. The full InChI is InChI=1S/C35H46N4O7S/c1-5-45-29-20-36-32(27-13-9-8-12-26(27)29)46-25-18-28-31(41)37-35(33(42)38-47(43,44)34(4)14-15-34)19-24(35)11-7-6-10-22(2)16-23(3)17-30(40)39(28)21-25/h7-9,11-13,20,22-25,28H,5-6,10,14-19,21H2,1-4H3,(H,37,41)(H,38,42)/b11-7-/t22-,23+,24+,25+,28-,35+/m0/s1.

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

(1S,4R,6S,7Z,11S,13R,18R)-18-(4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 666.84 g/mol, XLogP of 4.26, 7 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)-18-(4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 71005076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).