(7R,9S)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-14-oxa-5,11-diazatricyclo[13.3.1.05,9]nonadeca-1(19),15,17-triene-12-carboxylic acid

C38H40N4O9 — CID 143382081

About (7R,9S)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-14-oxa-5,11-diazatricyclo[13.3.1.05,9]nonadeca-1(19),15,17-triene-12-carboxylic acid

(7R,9S)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-14-oxa-5,11-diazatricyclo[13.3.1.05,9]nonadeca-1(19),15,17-triene-12-carboxylic acid (PubChem CID 143382081) has the molecular formula C38H40N4O9 and a molecular weight of 696.76 g/mol. Its IUPAC name is (7R,9S)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-14-oxa-5,11-diazatricyclo[13.3.1.05,9]nonadeca-1(19),15,17-triene-12-carboxylic acid.

Molecular Properties

• Compound Name: (7R,9S)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-14-oxa-5,11-diazatricyclo[13.3.1.05,9]nonadeca-1(19),15,17-triene-12-carboxylic acid
• PubChem CID: 143382081
• Molecular Formula: C38H40N4O9
• Molecular Weight: 696.76 g/mol
• Exact Mass: 696.28
• IUPAC Name: (7R,9S)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-14-oxa-5,11-diazatricyclo[13.3.1.05,9]nonadeca-1(19),15,17-triene-12-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)NC(C(=O)O)COc5cccc(c5)CC(NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
• InChI: InChI=1S/C38H40N4O9/c1-38(2,3)51-37(47)41-30-16-22-9-8-12-25(15-22)49-21-31(36(45)46)40-34(43)32-18-26(20-42(32)35(30)44)50-33-19-28(23-10-6-5-7-11-23)39-29-17-24(48-4)13-14-27(29)33/h5-15,17,19,26,30-32H,16,18,20-21H2,1-4H3,(H,40,43)(H,41,47)(H,45,46)/t26-,30?,31?,32+/m1/s1
• InChIKey: LAHAKPGSFGUMPD-CNGJLALLSA-N
• XLogP: 4.36
• TPSA: 165.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.76
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (7R,9S)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-14-oxa-5,11-diazatricyclo[13.3.1.05,9]nonadeca-1(19),15,17-triene-12-carboxylic acid?

The IUPAC name of (7R,9S)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-14-oxa-5,11-diazatricyclo[13.3.1.05,9]nonadeca-1(19),15,17-triene-12-carboxylic acid (CID 143382081) is (7R,9S)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-14-oxa-5,11-diazatricyclo[13.3.1.05,9]nonadeca-1(19),15,17-triene-12-carboxylic acid.

What is the SMILES notation for (7R,9S)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-14-oxa-5,11-diazatricyclo[13.3.1.05,9]nonadeca-1(19),15,17-triene-12-carboxylic acid?

The canonical SMILES for (7R,9S)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-14-oxa-5,11-diazatricyclo[13.3.1.05,9]nonadeca-1(19),15,17-triene-12-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)NC(C(=O)O)COc5cccc(c5)CC(NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1.

What is the InChIKey of (7R,9S)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-14-oxa-5,11-diazatricyclo[13.3.1.05,9]nonadeca-1(19),15,17-triene-12-carboxylic acid?

The InChIKey is LAHAKPGSFGUMPD-CNGJLALLSA-N. The full InChI is InChI=1S/C38H40N4O9/c1-38(2,3)51-37(47)41-30-16-22-9-8-12-25(15-22)49-21-31(36(45)46)40-34(43)32-18-26(20-42(32)35(30)44)50-33-19-28(23-10-6-5-7-11-23)39-29-17-24(48-4)13-14-27(29)33/h5-15,17,19,26,30-32H,16,18,20-21H2,1-4H3,(H,40,43)(H,41,47)(H,45,46)/t26-,30?,31?,32+/m1/s1.

What are the key properties of (7R,9S)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-14-oxa-5,11-diazatricyclo[13.3.1.05,9]nonadeca-1(19),15,17-triene-12-carboxylic acid?

(7R,9S)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-14-oxa-5,11-diazatricyclo[13.3.1.05,9]nonadeca-1(19),15,17-triene-12-carboxylic acid has a molecular weight of 696.76 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,9S)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-14-oxa-5,11-diazatricyclo[13.3.1.05,9]nonadeca-1(19),15,17-triene-12-carboxylic acid is sourced from PubChem (CID 143382081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).