(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)triazolo[1,5-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C95H88N8O14 — CID 158309644

About (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)triazolo[1,5-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)triazolo[1,5-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 158309644) has the molecular formula C95H88N8O14 and a molecular weight of 1565.79 g/mol. Its IUPAC name is (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)triazolo[1,5-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)triazolo[1,5-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 158309644
• Molecular Formula: C95H88N8O14
• Molecular Weight: 1565.79 g/mol
• Exact Mass: 1564.64
• IUPAC Name: (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)triazolo[1,5-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2c(ccc(=O)n2Cc2ccc(Oc3ccccc3)cc2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.Cc1cc2c(ccc3cnnn32)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.Cc1cc2ncccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C40H36N2O6.C28H26N4O4.C27H26N2O4/c1-24-22-31-29(15-17-33(43)42(31)23-25-10-12-28(13-11-25)47-27-8-6-5-7-9-27)36(34(24)38(39(44)45)48-40(2,3)4)30-14-16-32-35-26(19-21-46-32)18-20-41-37(30)35;1-15-13-20-18(6-5-17-14-30-31-32(17)20)24(22(15)26(27(33)34)36-28(2,3)4)19-7-8-21-23-16(10-12-35-21)9-11-29-25(19)23;1-15-14-19-17(6-5-11-28-19)23(21(15)25(26(30)31)33-27(2,3)4)18-7-8-20-22-16(10-13-32-20)9-12-29-24(18)22/h5-18,20,22,38H,19,21,23H2,1-4H3,(H,44,45);5-9,11,13-14,26H,10,12H2,1-4H3,(H,33,34);5-9,11-12,14,25H,10,13H2,1-4H3,(H,30,31)/t38-;26-;25-/m000/s1
• InChIKey: GNNFFRAFMOYXSR-DIUIHEKVSA-N
• XLogP: 19.16
• TPSA: 280.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1565.79
LogP ≤ 5	19.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)triazolo[1,5-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)triazolo[1,5-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 158309644) is (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)triazolo[1,5-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)triazolo[1,5-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)triazolo[1,5-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2c(ccc(=O)n2Cc2ccc(Oc3ccccc3)cc2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.Cc1cc2c(ccc3cnnn32)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.Cc1cc2ncccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)triazolo[1,5-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is GNNFFRAFMOYXSR-DIUIHEKVSA-N. The full InChI is InChI=1S/C40H36N2O6.C28H26N4O4.C27H26N2O4/c1-24-22-31-29(15-17-33(43)42(31)23-25-10-12-28(13-11-25)47-27-8-6-5-7-9-27)36(34(24)38(39(44)45)48-40(2,3)4)30-14-16-32-35-26(19-21-46-32)18-20-41-37(30)35;1-15-13-20-18(6-5-17-14-30-31-32(17)20)24(22(15)26(27(33)34)36-28(2,3)4)19-7-8-21-23-16(10-12-35-21)9-11-29-25(19)23;1-15-14-19-17(6-5-11-28-19)23(21(15)25(26(30)31)33-27(2,3)4)18-7-8-20-22-16(10-13-32-20)9-12-29-24(18)22/h5-18,20,22,38H,19,21,23H2,1-4H3,(H,44,45);5-9,11,13-14,26H,10,12H2,1-4H3,(H,33,34);5-9,11-12,14,25H,10,13H2,1-4H3,(H,30,31)/t38-;26-;25-/m000/s1.

What are the key properties of (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)triazolo[1,5-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)triazolo[1,5-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 1565.79 g/mol, XLogP of 19.16, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)triazolo[1,5-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 158309644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).