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

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

methyl (1S,4R,14S,18R)-14-amino-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 91379626) has the molecular formula C31H38N4O8 and a molecular weight of 594.67 g/mol. Its IUPAC name is methyl (1S,4R,14S,18R)-14-amino-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Name	methyl (1S,4R,14S,18R)-14-amino-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID	91379626
Molecular Formula	C31H38N4O8
Molecular Weight	594.67 g/mol
Exact Mass	594.27
IUPAC Name	methyl (1S,4R,14S,18R)-14-amino-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-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)N[C@]4(C(=O)OC)CC4C=CCCCCC[C@H](N)C(=O)N3C2)c2ccc(OC)cc2n1
InChI	InChI=1S/C31H38N4O8/c1-40-19-11-12-21-23(13-19)33-24(29(38)41-2)15-26(21)43-20-14-25-27(36)34-31(30(39)42-3)16-18(31)9-7-5-4-6-8-10-22(32)28(37)35(25)17-20/h7,9,11-13,15,18,20,22,25H,4-6,8,10,14,16-17,32H2,1-3H3,(H,34,36)/t18?,20-,22+,25+,31-/m1/s1
InChIKey	SYDDYEQFPXDIND-GDFGDWMLSA-N
XLogP	2.27
TPSA	159.38 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	5
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,14S,18R)-14-amino-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The IUPAC name of methyl (1S,4R,14S,18R)-14-amino-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 91379626) is methyl (1S,4R,14S,18R)-14-amino-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-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,14S,18R)-14-amino-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The canonical SMILES for methyl (1S,4R,14S,18R)-14-amino-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-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)N[C@]4(C(=O)OC)CC4C=CCCCCC[C@H](N)C(=O)N3C2)c2ccc(OC)cc2n1.

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

The InChIKey is SYDDYEQFPXDIND-GDFGDWMLSA-N. The full InChI is InChI=1S/C31H38N4O8/c1-40-19-11-12-21-23(13-19)33-24(29(38)41-2)15-26(21)43-20-14-25-27(36)34-31(30(39)42-3)16-18(31)9-7-5-4-6-8-10-22(32)28(37)35(25)17-20/h7,9,11-13,15,18,20,22,25H,4-6,8,10,14,16-17,32H2,1-3H3,(H,34,36)/t18?,20-,22+,25+,31-/m1/s1.

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

methyl (1S,4R,14S,18R)-14-amino-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 594.67 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4R,14S,18R)-14-amino-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 91379626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).