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

C35H45BrN4O8 — CID 91453970

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

ethyl (1S,4R,6S,14S,18R)-18-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 91453970) has the molecular formula C35H45BrN4O8 and a molecular weight of 729.67 g/mol. Its IUPAC name is ethyl (1S,4R,6S,14S,18R)-18-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,4R,6S,14S,18R)-18-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• PubChem CID: 91453970
• Molecular Formula: C35H45BrN4O8
• Molecular Weight: 729.67 g/mol
• Exact Mass: 728.24
• IUPAC Name: ethyl (1S,4R,6S,14S,18R)-18-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• SMILES: CCOC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc3nccc4cc(OC)c(Br)cc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C35H45BrN4O8/c1-6-46-32(43)35-19-22(35)12-10-8-7-9-11-13-26(38-33(44)48-34(2,3)4)31(42)40-20-23(17-27(40)29(41)39-35)47-30-24-18-25(36)28(45-5)16-21(24)14-15-37-30/h10,12,14-16,18,22-23,26-27H,6-9,11,13,17,19-20H2,1-5H3,(H,38,44)(H,39,41)/t22-,23-,26+,27+,35-/m1/s1
• InChIKey: NMSWERIBJVVPEW-NJZLHPKYSA-N
• XLogP: 5.21
• TPSA: 145.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.67
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
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 (1S,4R,6S,14S,18R)-18-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The IUPAC name of ethyl (1S,4R,6S,14S,18R)-18-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 91453970) is ethyl (1S,4R,6S,14S,18R)-18-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

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

The canonical SMILES for ethyl (1S,4R,6S,14S,18R)-18-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc3nccc4cc(OC)c(Br)cc34)C[C@H]1C(=O)N2.

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

The InChIKey is NMSWERIBJVVPEW-NJZLHPKYSA-N. The full InChI is InChI=1S/C35H45BrN4O8/c1-6-46-32(43)35-19-22(35)12-10-8-7-9-11-13-26(38-33(44)48-34(2,3)4)31(42)40-20-23(17-27(40)29(41)39-35)47-30-24-18-25(36)28(45-5)16-21(24)14-15-37-30/h10,12,14-16,18,22-23,26-27H,6-9,11,13,17,19-20H2,1-5H3,(H,38,44)(H,39,41)/t22-,23-,26+,27+,35-/m1/s1.

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

ethyl (1S,4R,6S,14S,18R)-18-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 729.67 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4R,6S,14S,18R)-18-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 91453970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).