methyl (1S,4R,6S,7Z,14S,18R)-18-(8-bromo-2,7-dimethoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C36H45BrN4O9 — CID 70863895

About methyl (1S,4R,6S,7Z,14S,18R)-18-(8-bromo-2,7-dimethoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

methyl (1S,4R,6S,7Z,14S,18R)-18-(8-bromo-2,7-dimethoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 70863895) has the molecular formula C36H45BrN4O9 and a molecular weight of 757.68 g/mol. Its IUPAC name is methyl (1S,4R,6S,7Z,14S,18R)-18-(8-bromo-2,7-dimethoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4R,6S,7Z,14S,18R)-18-(8-bromo-2,7-dimethoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• PubChem CID: 70863895
• Molecular Formula: C36H45BrN4O9
• Molecular Weight: 757.68 g/mol
• Exact Mass: 756.24
• IUPAC Name: methyl (1S,4R,6S,7Z,14S,18R)-18-(8-bromo-2,7-dimethoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• SMILES: COC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(OC)nc4c(Br)c(OC)ccc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C36H45BrN4O9/c1-46-27-16-15-24-28(18-29(47-2)39-31(24)30(27)37)49-23-17-26-32(42)40-36(34(44)48-3)19-21(36)11-7-5-4-6-8-14-25(33(43)41(26)20-23)38-35(45)50-22-12-9-10-13-22/h7,11,15-16,18,21-23,25-26H,4-6,8-10,12-14,17,19-20H2,1-3H3,(H,38,45)(H,40,42)/b11-7-/t21-,23-,25+,26+,36-/m1/s1
• InChIKey: HUVBWJSXKNQVIQ-PNBIHOTRSA-N
• XLogP: 4.97
• TPSA: 154.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.68
LogP ≤ 5	4.97
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 methyl (1S,4R,6S,7Z,14S,18R)-18-(8-bromo-2,7-dimethoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The IUPAC name of methyl (1S,4R,6S,7Z,14S,18R)-18-(8-bromo-2,7-dimethoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 70863895) is methyl (1S,4R,6S,7Z,14S,18R)-18-(8-bromo-2,7-dimethoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

What is the SMILES notation for methyl (1S,4R,6S,7Z,14S,18R)-18-(8-bromo-2,7-dimethoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The canonical SMILES for methyl (1S,4R,6S,7Z,14S,18R)-18-(8-bromo-2,7-dimethoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is COC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(OC)nc4c(Br)c(OC)ccc34)C[C@H]1C(=O)N2.

What is the InChIKey of methyl (1S,4R,6S,7Z,14S,18R)-18-(8-bromo-2,7-dimethoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The InChIKey is HUVBWJSXKNQVIQ-PNBIHOTRSA-N. The full InChI is InChI=1S/C36H45BrN4O9/c1-46-27-16-15-24-28(18-29(47-2)39-31(24)30(27)37)49-23-17-26-32(42)40-36(34(44)48-3)19-21(36)11-7-5-4-6-8-14-25(33(43)41(26)20-23)38-35(45)50-22-12-9-10-13-22/h7,11,15-16,18,21-23,25-26H,4-6,8-10,12-14,17,19-20H2,1-3H3,(H,38,45)(H,40,42)/b11-7-/t21-,23-,25+,26+,36-/m1/s1.

What are the key properties of methyl (1S,4R,6S,7Z,14S,18R)-18-(8-bromo-2,7-dimethoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

methyl (1S,4R,6S,7Z,14S,18R)-18-(8-bromo-2,7-dimethoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 757.68 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4R,6S,7Z,14S,18R)-18-(8-bromo-2,7-dimethoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 70863895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).