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

C37H48ClN5O8 — CID 11973540

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

(1S,4R,6R,7Z,13S,18R)-18-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11973540) has the molecular formula C37H48ClN5O8 and a molecular weight of 726.27 g/mol. Its IUPAC name is (1S,4R,6R,7Z,13S,18R)-18-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-13-(cyclopentyloxycarbonylamino)-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)-18-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 11973540
• Molecular Formula: C37H48ClN5O8
• Molecular Weight: 726.27 g/mol
• Exact Mass: 725.32
• IUPAC Name: (1S,4R,6R,7Z,13S,18R)-18-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CN(C)CCOc1cc(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)c2cccc(Cl)c2n1
• InChI: InChI=1S/C37H48ClN5O8/c1-42(2)16-17-49-31-20-30(27-14-9-15-28(38)33(27)40-31)50-26-19-29-34(45)41-37(35(46)47)21-23(37)10-5-3-4-6-11-24(18-32(44)43(29)22-26)39-36(48)51-25-12-7-8-13-25/h5,9-10,14-15,20,23-26,29H,3-4,6-8,11-13,16-19,21-22H2,1-2H3,(H,39,48)(H,41,45)(H,46,47)/b10-5-/t23-,24-,26+,29-,37+/m0/s1
• InChIKey: JINNWQPPMGYIIF-RJTAWALTSA-N
• XLogP: 4.69
• TPSA: 159.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.27
LogP ≤ 5	4.69
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)-18-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-13-(cyclopentyloxycarbonylamino)-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)-18-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11973540) is (1S,4R,6R,7Z,13S,18R)-18-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-13-(cyclopentyloxycarbonylamino)-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)-18-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-13-(cyclopentyloxycarbonylamino)-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)-18-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CN(C)CCOc1cc(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)c2cccc(Cl)c2n1.

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

The InChIKey is JINNWQPPMGYIIF-RJTAWALTSA-N. The full InChI is InChI=1S/C37H48ClN5O8/c1-42(2)16-17-49-31-20-30(27-14-9-15-28(38)33(27)40-31)50-26-19-29-34(45)41-37(35(46)47)21-23(37)10-5-3-4-6-11-24(18-32(44)43(29)22-26)39-36(48)51-25-12-7-8-13-25/h5,9-10,14-15,20,23-26,29H,3-4,6-8,11-13,16-19,21-22H2,1-2H3,(H,39,48)(H,41,45)(H,46,47)/b10-5-/t23-,24-,26+,29-,37+/m0/s1.

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

(1S,4R,6R,7Z,13S,18R)-18-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 726.27 g/mol, XLogP of 4.69, 9 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)-18-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 11973540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).