(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-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C35H31F3N2O6 — CID 71626267

IUPAC(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-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC1=CC2=C(C=CC(=N2)OCC3=CC=CC=C3OC(F)(F)F)C(=C1[C@@H](C(=O)O)OC(C)(C)C)C4=C5C6=C(C=C4)OCCC6=CC=N5
InChIInChI=1S/C35H31F3N2O6/c1-19-17-24-22(10-12-27(40-24)44-18-21-7-5-6-8-25(21)45-35(36,37)38)30(28(19)32(33(41)42)46-34(2,3)4)23-9-11-26-29-20(14-16-43-26)13-15-39-31(23)29/h5-13,15,17,32H,14,16,18H2,1-4H3,(H,41,42)/t32-/m0/s1
InChIKeyVABPNBHGBHWGDB-YTTGMZPUSA-N
MW632.60 g/mol
LogP7.90
Rot. Bonds9

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-[[2-(trifluoromethoxy)phenyl]methoxy]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)-2-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71626267) has the molecular formula C35H31F3N2O6 and a molecular weight of 632.60 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-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-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-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71626267
Molecular FormulaC35H31F3N2O6
Molecular Weight632.60 g/mol
Exact Mass632.21
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-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC1=CC2=C(C=CC(=N2)OCC3=CC=CC=C3OC(F)(F)F)C(=C1[C@@H](C(=O)O)OC(C)(C)C)C4=C5C6=C(C=C4)OCCC6=CC=N5
InChIInChI=1S/C35H31F3N2O6/c1-19-17-24-22(10-12-27(40-24)44-18-21-7-5-6-8-25(21)45-35(36,37)38)30(28(19)32(33(41)42)46-34(2,3)4)23-9-11-26-29-20(14-16-43-26)13-15-39-31(23)29/h5-13,15,17,32H,14,16,18H2,1-4H3,(H,41,42)/t32-/m0/s1
InChIKeyVABPNBHGBHWGDB-YTTGMZPUSA-N
XLogP7.90
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity1040

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.60
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (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-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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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-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-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-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71626267) 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-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-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-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-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-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC1=CC2=C(C=CC(=N2)OCC3=CC=CC=C3OC(F)(F)F)C(=C1[C@@H](C(=O)O)OC(C)(C)C)C4=C5C6=C(C=C4)OCCC6=CC=N5.
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-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is VABPNBHGBHWGDB-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H31F3N2O6/c1-19-17-24-22(10-12-27(40-24)44-18-21-7-5-6-8-25(21)45-35(36,37)38)30(28(19)32(33(41)42)46-34(2,3)4)23-9-11-26-29-20(14-16-43-26)13-15-39-31(23)29/h5-13,15,17,32H,14,16,18H2,1-4H3,(H,41,42)/t32-/m0/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-[[2-(trifluoromethoxy)phenyl]methoxy]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)-2-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 632.60 g/mol, XLogP of 7.90, 9 rotatable bonds, 1 hydrogen bond donors, and 11 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-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71626267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).