ethyl (7Z)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C34H44N4O9 — CID 68748246

About ethyl (7Z)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

ethyl (7Z)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 68748246) has the molecular formula C34H44N4O9 and a molecular weight of 652.75 g/mol. Its IUPAC name is ethyl (7Z)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (7Z)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• PubChem CID: 68748246
• Molecular Formula: C34H44N4O9
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.31
• IUPAC Name: ethyl (7Z)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• SMILES: CCOC(=O)C12CC1/C=C\COCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC(Oc3nccc4cc(OC)ccc34)CC1C(=O)N2
• InChI: InChI=1S/C34H44N4O9/c1-6-45-31(41)34-19-22(34)9-7-15-44-16-8-10-26(36-32(42)47-33(2,3)4)30(40)38-20-24(18-27(38)28(39)37-34)46-29-25-12-11-23(43-5)17-21(25)13-14-35-29/h7,9,11-14,17,22,24,26-27H,6,8,10,15-16,18-20H2,1-5H3,(H,36,42)(H,37,39)/b9-7-
• InChIKey: IPWYHCDTSSYSAN-CLFYSBASSA-N
• XLogP: 3.29
• TPSA: 154.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
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 ethyl (7Z)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The IUPAC name of ethyl (7Z)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 68748246) is ethyl (7Z)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

What is the SMILES notation for ethyl (7Z)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The canonical SMILES for ethyl (7Z)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)C12CC1/C=C\COCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC(Oc3nccc4cc(OC)ccc34)CC1C(=O)N2.

What is the InChIKey of ethyl (7Z)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The InChIKey is IPWYHCDTSSYSAN-CLFYSBASSA-N. The full InChI is InChI=1S/C34H44N4O9/c1-6-45-31(41)34-19-22(34)9-7-15-44-16-8-10-26(36-32(42)47-33(2,3)4)30(40)38-20-24(18-27(38)28(39)37-34)46-29-25-12-11-23(43-5)17-21(25)13-14-35-29/h7,9,11-14,17,22,24,26-27H,6,8,10,15-16,18-20H2,1-5H3,(H,36,42)(H,37,39)/b9-7-.

What are the key properties of ethyl (7Z)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

ethyl (7Z)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 652.75 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7Z)-18-(6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 68748246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).