ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydrochloride

C33H42ClN3O6 — CID 162251488

About ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydrochloride

ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydrochloride (PubChem CID 162251488) has the molecular formula C33H42ClN3O6 and a molecular weight of 612.17 g/mol. Its IUPAC name is ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydrochloride
• PubChem CID: 162251488
• Molecular Formula: C33H42ClN3O6
• Molecular Weight: 612.17 g/mol
• Exact Mass: 611.28
• IUPAC Name: ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydrochloride
• SMILES: C=Cc1cc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)OCC)C[C@H]5/C=C\CCCCC[C@H](N)C(=O)N4C3)nccc2cc1OC.Cl
• InChI: InChI=1S/C33H41N3O6.ClH/c1-4-21-15-25-22(16-29(21)40-3)13-14-35-30(25)42-24-17-27-28(37)19-33(32(39)41-5-2)18-23(33)11-9-7-6-8-10-12-26(34)31(38)36(27)20-24;/h4,9,11,13-16,23-24,26-27H,1,5-8,10,12,17-20,34H2,2-3H3;1H/b11-9-;/t23-,24-,26+,27+,33-;/m1./s1
• InChIKey: WOEDAHPQSBFIRC-LCLZLBDKSA-N
• XLogP: 5.03
• TPSA: 121.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.17
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
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 ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydrochloride?

The IUPAC name of ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydrochloride (CID 162251488) is ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydrochloride.

What is the SMILES notation for ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydrochloride?

The canonical SMILES for ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydrochloride is C=Cc1cc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)OCC)C[C@H]5/C=C\CCCCC[C@H](N)C(=O)N4C3)nccc2cc1OC.Cl.

What is the InChIKey of ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydrochloride?

The InChIKey is WOEDAHPQSBFIRC-LCLZLBDKSA-N. The full InChI is InChI=1S/C33H41N3O6.ClH/c1-4-21-15-25-22(16-29(21)40-3)13-14-35-30(25)42-24-17-27-28(37)19-33(32(39)41-5-2)18-23(33)11-9-7-6-8-10-12-26(34)31(38)36(27)20-24;/h4,9,11,13-16,23-24,26-27H,1,5-8,10,12,17-20,34H2,2-3H3;1H/b11-9-;/t23-,24-,26+,27+,33-;/m1./s1.

What are the key properties of ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydrochloride?

ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydrochloride has a molecular weight of 612.17 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydrochloride is sourced from PubChem (CID 162251488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).