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

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

ethyl (1S,4R,6S,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 131737632) has the molecular formula C38H47BrN4O9 and a molecular weight of 783.72 g/mol. Its IUPAC name is ethyl (1S,4R,6S,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxyquinolin-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	ethyl (1S,4R,6S,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID	131737632
Molecular Formula	C38H47BrN4O9
Molecular Weight	783.72 g/mol
Exact Mass	782.25
IUPAC Name	ethyl (1S,4R,6S,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILES	CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(C(=O)CBr)nc4cc(OC)ccc34)C[C@H]1C(=O)N2
InChI	InChI=1S/C38H47BrN4O9/c1-3-50-36(47)38-20-23(38)11-7-5-4-6-8-14-28(41-37(48)52-24-12-9-10-13-24)35(46)43-22-26(18-31(43)34(45)42-38)51-33-19-30(32(44)21-39)40-29-17-25(49-2)15-16-27(29)33/h7,11,15-17,19,23-24,26,28,31H,3-6,8-10,12-14,18,20-22H2,1-2H3,(H,41,48)(H,42,45)/b11-7-/t23-,26-,28+,31+,38-/m1/s1
InChIKey	TXGGXIZOJMVYDE-ZJXQREDBSA-N
XLogP	5.16
TPSA	162.46 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.72
LogP ≤ 5	5.16
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxyquinolin-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 ethyl (1S,4R,6S,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 131737632) is ethyl (1S,4R,6S,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxyquinolin-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 ethyl (1S,4R,6S,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxyquinolin-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 ethyl (1S,4R,6S,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(C(=O)CBr)nc4cc(OC)ccc34)C[C@H]1C(=O)N2.

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

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

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

ethyl (1S,4R,6S,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxyquinolin-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 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4R,6S,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxyquinolin-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 131737632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).