(3S,7R,9S,12R,15E)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-20-oxa-5,11-diazatricyclo[19.3.1.05,9]pentacosa-1(25),15,21,23-tetraene-12-carboxylic acid

C44H50N4O9 — CID 16667600

About (3S,7R,9S,12R,15E)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-20-oxa-5,11-diazatricyclo[19.3.1.05,9]pentacosa-1(25),15,21,23-tetraene-12-carboxylic acid

(3S,7R,9S,12R,15E)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-20-oxa-5,11-diazatricyclo[19.3.1.05,9]pentacosa-1(25),15,21,23-tetraene-12-carboxylic acid (PubChem CID 16667600) has the molecular formula C44H50N4O9 and a molecular weight of 778.90 g/mol. Its IUPAC name is (3S,7R,9S,12R,15E)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-20-oxa-5,11-diazatricyclo[19.3.1.05,9]pentacosa-1(25),15,21,23-tetraene-12-carboxylic acid.

Molecular Properties

• Compound Name: (3S,7R,9S,12R,15E)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-20-oxa-5,11-diazatricyclo[19.3.1.05,9]pentacosa-1(25),15,21,23-tetraene-12-carboxylic acid
• PubChem CID: 16667600
• Molecular Formula: C44H50N4O9
• Molecular Weight: 778.90 g/mol
• Exact Mass: 778.36
• IUPAC Name: (3S,7R,9S,12R,15E)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-20-oxa-5,11-diazatricyclo[19.3.1.05,9]pentacosa-1(25),15,21,23-tetraene-12-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@@H](C(=O)O)CC/C=C/CCCOc5cccc(c5)C[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
• InChI: InChI=1S/C44H50N4O9/c1-44(2,3)57-43(53)47-37-23-28-14-13-17-31(22-28)55-21-12-7-5-6-11-18-34(42(51)52)46-40(49)38-25-32(27-48(38)41(37)50)56-39-26-35(29-15-9-8-10-16-29)45-36-24-30(54-4)19-20-33(36)39/h5-6,8-10,13-17,19-20,22,24,26,32,34,37-38H,7,11-12,18,21,23,25,27H2,1-4H3,(H,46,49)(H,47,53)(H,51,52)/b6-5+/t32-,34-,37+,38+/m1/s1
• InChIKey: LZYUMEWUWZKEGN-RLINOGNWSA-N
• XLogP: 6.47
• TPSA: 165.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.90
LogP ≤ 5	6.47
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 (3S,7R,9S,12R,15E)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-20-oxa-5,11-diazatricyclo[19.3.1.05,9]pentacosa-1(25),15,21,23-tetraene-12-carboxylic acid?

The IUPAC name of (3S,7R,9S,12R,15E)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-20-oxa-5,11-diazatricyclo[19.3.1.05,9]pentacosa-1(25),15,21,23-tetraene-12-carboxylic acid (CID 16667600) is (3S,7R,9S,12R,15E)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-20-oxa-5,11-diazatricyclo[19.3.1.05,9]pentacosa-1(25),15,21,23-tetraene-12-carboxylic acid.

What is the SMILES notation for (3S,7R,9S,12R,15E)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-20-oxa-5,11-diazatricyclo[19.3.1.05,9]pentacosa-1(25),15,21,23-tetraene-12-carboxylic acid?

The canonical SMILES for (3S,7R,9S,12R,15E)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-20-oxa-5,11-diazatricyclo[19.3.1.05,9]pentacosa-1(25),15,21,23-tetraene-12-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@@H](C(=O)O)CC/C=C/CCCOc5cccc(c5)C[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1.

What is the InChIKey of (3S,7R,9S,12R,15E)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-20-oxa-5,11-diazatricyclo[19.3.1.05,9]pentacosa-1(25),15,21,23-tetraene-12-carboxylic acid?

The InChIKey is LZYUMEWUWZKEGN-RLINOGNWSA-N. The full InChI is InChI=1S/C44H50N4O9/c1-44(2,3)57-43(53)47-37-23-28-14-13-17-31(22-28)55-21-12-7-5-6-11-18-34(42(51)52)46-40(49)38-25-32(27-48(38)41(37)50)56-39-26-35(29-15-9-8-10-16-29)45-36-24-30(54-4)19-20-33(36)39/h5-6,8-10,13-17,19-20,22,24,26,32,34,37-38H,7,11-12,18,21,23,25,27H2,1-4H3,(H,46,49)(H,47,53)(H,51,52)/b6-5+/t32-,34-,37+,38+/m1/s1.

What are the key properties of (3S,7R,9S,12R,15E)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-20-oxa-5,11-diazatricyclo[19.3.1.05,9]pentacosa-1(25),15,21,23-tetraene-12-carboxylic acid?

(3S,7R,9S,12R,15E)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-20-oxa-5,11-diazatricyclo[19.3.1.05,9]pentacosa-1(25),15,21,23-tetraene-12-carboxylic acid has a molecular weight of 778.90 g/mol, XLogP of 6.47, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R,9S,12R,15E)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-20-oxa-5,11-diazatricyclo[19.3.1.05,9]pentacosa-1(25),15,21,23-tetraene-12-carboxylic acid is sourced from PubChem (CID 16667600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).