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

C38H47BrN4O9 — CID 59126970

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

methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 59126970) has the molecular formula C38H47BrN4O9 and a molecular weight of 783.72 g/mol. Its IUPAC name is methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-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,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• PubChem CID: 59126970
• Molecular Formula: C38H47BrN4O9
• Molecular Weight: 783.72 g/mol
• Exact Mass: 782.25
• IUPAC Name: methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-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@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(C(=O)CBr)nc4c(C)c(OC)ccc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C38H47BrN4O9/c1-22-31(49-2)16-15-26-32(18-28(30(44)20-39)40-33(22)26)51-25-17-29-34(45)42-38(36(47)50-3)19-23(38)11-7-5-4-6-8-14-27(35(46)43(29)21-25)41-37(48)52-24-12-9-10-13-24/h7,11,15-16,18,23-25,27,29H,4-6,8-10,12-14,17,19-21H2,1-3H3,(H,41,48)(H,42,45)/b11-7-/t23?,25-,27+,29+,38-/m1/s1
• InChIKey: RFUIIYVGRBWGAY-NLYXDNLHSA-N
• XLogP: 5.08
• TPSA: 162.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.72
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-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,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 59126970) is methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-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,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-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,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-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@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(C(=O)CBr)nc4c(C)c(OC)ccc34)C[C@H]1C(=O)N2.

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

The InChIKey is RFUIIYVGRBWGAY-NLYXDNLHSA-N. The full InChI is InChI=1S/C38H47BrN4O9/c1-22-31(49-2)16-15-26-32(18-28(30(44)20-39)40-33(22)26)51-25-17-29-34(45)42-38(36(47)50-3)19-23(38)11-7-5-4-6-8-14-27(35(46)43(29)21-25)41-37(48)52-24-12-9-10-13-24/h7,11,15-16,18,23-25,27,29H,4-6,8-10,12-14,17,19-21H2,1-3H3,(H,41,48)(H,42,45)/b11-7-/t23?,25-,27+,29+,38-/m1/s1.

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

methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-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 783.72 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-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 59126970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).