(1S,4R,6R,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2,7-dimethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C36H46N4O9 — CID 11973547

About (1S,4R,6R,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2,7-dimethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6R,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2,7-dimethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11973547) has the molecular formula C36H46N4O9 and a molecular weight of 678.78 g/mol. Its IUPAC name is (1S,4R,6R,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2,7-dimethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2,7-dimethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 11973547
• Molecular Formula: C36H46N4O9
• Molecular Weight: 678.78 g/mol
• Exact Mass: 678.33
• IUPAC Name: (1S,4R,6R,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2,7-dimethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: COc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@@H]4/C=C\CCCC[C@H](NC(=O)OC4CCCC4)CC(=O)N3C2)c2ccc(OC)c(C)c2n1
• InChI: InChI=1S/C36H46N4O9/c1-21-28(46-2)15-14-26-29(18-30(47-3)38-32(21)26)48-25-17-27-33(42)39-36(34(43)44)19-22(36)10-6-4-5-7-11-23(16-31(41)40(27)20-25)37-35(45)49-24-12-8-9-13-24/h6,10,14-15,18,22-25,27H,4-5,7-9,11-13,16-17,19-20H2,1-3H3,(H,37,45)(H,39,42)(H,43,44)/b10-6-/t22-,23-,25+,27-,36+/m0/s1
• InChIKey: SCUQAETWHCILQG-RQOGZXSZSA-N
• XLogP: 4.43
• TPSA: 165.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.78
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2,7-dimethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6R,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2,7-dimethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11973547) is (1S,4R,6R,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2,7-dimethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6R,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2,7-dimethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6R,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2,7-dimethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@@H]4/C=C\CCCC[C@H](NC(=O)OC4CCCC4)CC(=O)N3C2)c2ccc(OC)c(C)c2n1.

What is the InChIKey of (1S,4R,6R,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2,7-dimethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is SCUQAETWHCILQG-RQOGZXSZSA-N. The full InChI is InChI=1S/C36H46N4O9/c1-21-28(46-2)15-14-26-29(18-30(47-3)38-32(21)26)48-25-17-27-33(42)39-36(34(43)44)19-22(36)10-6-4-5-7-11-23(16-31(41)40(27)20-25)37-35(45)49-24-12-8-9-13-24/h6,10,14-15,18,22-25,27H,4-5,7-9,11-13,16-17,19-20H2,1-3H3,(H,37,45)(H,39,42)(H,43,44)/b10-6-/t22-,23-,25+,27-,36+/m0/s1.

What are the key properties of (1S,4R,6R,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2,7-dimethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6R,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2,7-dimethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 678.78 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2,7-dimethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 11973547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).