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

C35H44N4O8 — CID 11262266

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

(1S,4R,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11262266) has the molecular formula C35H44N4O8 and a molecular weight of 648.76 g/mol. Its IUPAC name is (1S,4R,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(7-methoxy-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,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 11262266
• Molecular Formula: C35H44N4O8
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.32
• IUPAC Name: (1S,4R,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCC[C@H](NC(=O)OC5CCCC5)CC(=O)N4C3)ccnc2c1C
• InChI: InChI=1S/C35H44N4O8/c1-21-28(45-2)14-13-26-29(15-16-36-31(21)26)46-25-18-27-32(41)38-35(33(42)43)19-22(35)9-5-3-4-6-10-23(17-30(40)39(27)20-25)37-34(44)47-24-11-7-8-12-24/h5,9,13-16,22-25,27H,3-4,6-8,10-12,17-20H2,1-2H3,(H,37,44)(H,38,41)(H,42,43)/b9-5-/t22-,23+,25-,27+,35-/m1/s1
• InChIKey: SQACMHLSVSWFOG-NHGKMBFASA-N
• XLogP: 4.42
• TPSA: 156.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(7-methoxy-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,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11262266) is (1S,4R,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(7-methoxy-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,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(7-methoxy-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,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCC[C@H](NC(=O)OC5CCCC5)CC(=O)N4C3)ccnc2c1C.

What is the InChIKey of (1S,4R,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(7-methoxy-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 SQACMHLSVSWFOG-NHGKMBFASA-N. The full InChI is InChI=1S/C35H44N4O8/c1-21-28(45-2)14-13-26-29(15-16-36-31(21)26)46-25-18-27-32(41)38-35(33(42)43)19-22(35)9-5-3-4-6-10-23(17-30(40)39(27)20-25)37-34(44)47-24-11-7-8-12-24/h5,9,13-16,22-25,27H,3-4,6-8,10-12,17-20H2,1-2H3,(H,37,44)(H,38,41)(H,42,43)/b9-5-/t22-,23+,25-,27+,35-/m1/s1.

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

(1S,4R,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(7-methoxy-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 648.76 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(7-methoxy-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 11262266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).