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

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

methyl (1S,6R,7Z,14S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-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 59098918) has the molecular formula C36H46N4O10 and a molecular weight of 694.78 g/mol. Its IUPAC name is methyl (1S,6R,7Z,14S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-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	methyl (1S,6R,7Z,14S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-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	59098918
Molecular Formula	C36H46N4O10
Molecular Weight	694.78 g/mol
Exact Mass	694.32
IUPAC Name	methyl (1S,6R,7Z,14S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-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	COC(=O)c1cc(O[C@@H]2C[C@H]3C(=O)NC4(C(=O)OC)C[C@@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2ccc(OC)cc2n1
InChI	InChI=1S/C36H46N4O10/c1-35(2,3)50-34(45)38-25-13-11-9-7-8-10-12-21-19-36(21,33(44)48-6)39-30(41)28-17-23(20-40(28)31(25)42)49-29-18-27(32(43)47-5)37-26-16-22(46-4)14-15-24(26)29/h10,12,14-16,18,21,23,25,28H,7-9,11,13,17,19-20H2,1-6H3,(H,38,45)(H,39,41)/b12-10-/t21-,23+,25-,28-,36?/m0/s1
InChIKey	RTBPBHWLSGIBFV-BTFWASLGSA-N
XLogP	3.84
TPSA	171.69 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	6
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.78
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R,7Z,14S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-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 methyl (1S,6R,7Z,14S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-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 59098918) is methyl (1S,6R,7Z,14S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-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 methyl (1S,6R,7Z,14S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-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 methyl (1S,6R,7Z,14S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-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 COC(=O)c1cc(O[C@@H]2C[C@H]3C(=O)NC4(C(=O)OC)C[C@@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2ccc(OC)cc2n1.

What is the InChIKey of methyl (1S,6R,7Z,14S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-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 RTBPBHWLSGIBFV-BTFWASLGSA-N. The full InChI is InChI=1S/C36H46N4O10/c1-35(2,3)50-34(45)38-25-13-11-9-7-8-10-12-21-19-36(21,33(44)48-6)39-30(41)28-17-23(20-40(28)31(25)42)49-29-18-27(32(43)47-5)37-26-16-22(46-4)14-15-24(26)29/h10,12,14-16,18,21,23,25,28H,7-9,11,13,17,19-20H2,1-6H3,(H,38,45)(H,39,41)/b12-10-/t21-,23+,25-,28-,36?/m0/s1.

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

methyl (1S,6R,7Z,14S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-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 694.78 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,6R,7Z,14S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-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 59098918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).