4-[[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-methoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-8-methylquinoline-2-carboxylic acid

C36H44N4O9 — CID 70336885

About 4-[[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-methoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-8-methylquinoline-2-carboxylic acid

4-[[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-methoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-8-methylquinoline-2-carboxylic acid (PubChem CID 70336885) has the molecular formula C36H44N4O9 and a molecular weight of 676.77 g/mol. Its IUPAC name is 4-[[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-methoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-8-methylquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-methoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-8-methylquinoline-2-carboxylic acid
• PubChem CID: 70336885
• Molecular Formula: C36H44N4O9
• Molecular Weight: 676.77 g/mol
• Exact Mass: 676.31
• IUPAC Name: 4-[[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-methoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-8-methylquinoline-2-carboxylic acid
• SMILES: COC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(C(=O)O)nc4c(C)cccc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C36H44N4O9/c1-21-11-10-15-25-29(18-27(33(43)44)37-30(21)25)48-24-17-28-31(41)39-36(34(45)47-2)19-22(36)12-6-4-3-5-7-16-26(32(42)40(28)20-24)38-35(46)49-23-13-8-9-14-23/h6,10-12,15,18,22-24,26,28H,3-5,7-9,13-14,16-17,19-20H2,1-2H3,(H,38,46)(H,39,41)(H,43,44)/b12-6-/t22-,24+,26-,28-,36+/m0/s1
• InChIKey: ILYFOHZRXVUVAN-FZFVMGFNSA-N
• XLogP: 4.20
• TPSA: 173.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.77
LogP ≤ 5	4.20
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 4-[[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-methoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-8-methylquinoline-2-carboxylic acid?

The IUPAC name of 4-[[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-methoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-8-methylquinoline-2-carboxylic acid (CID 70336885) is 4-[[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-methoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-8-methylquinoline-2-carboxylic acid.

What is the SMILES notation for 4-[[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-methoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-8-methylquinoline-2-carboxylic acid?

The canonical SMILES for 4-[[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-methoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-8-methylquinoline-2-carboxylic acid is COC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(C(=O)O)nc4c(C)cccc34)C[C@H]1C(=O)N2.

What is the InChIKey of 4-[[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-methoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-8-methylquinoline-2-carboxylic acid?

The InChIKey is ILYFOHZRXVUVAN-FZFVMGFNSA-N. The full InChI is InChI=1S/C36H44N4O9/c1-21-11-10-15-25-29(18-27(33(43)44)37-30(21)25)48-24-17-28-31(41)39-36(34(45)47-2)19-22(36)12-6-4-3-5-7-16-26(32(42)40(28)20-24)38-35(46)49-23-13-8-9-14-23/h6,10-12,15,18,22-24,26,28H,3-5,7-9,13-14,16-17,19-20H2,1-2H3,(H,38,46)(H,39,41)(H,43,44)/b12-6-/t22-,24+,26-,28-,36+/m0/s1.

What are the key properties of 4-[[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-methoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-8-methylquinoline-2-carboxylic acid?

4-[[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-methoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-8-methylquinoline-2-carboxylic acid has a molecular weight of 676.77 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-methoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-8-methylquinoline-2-carboxylic acid is sourced from PubChem (CID 70336885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).