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

C35H31F3N2O6 — CID 71626266

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-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(OCc3cccc(OC(F)(F)F)c3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H31F3N2O6/c1-19-16-25-23(9-11-27(40-25)44-18-20-6-5-7-22(17-20)45-35(36,37)38)30(28(19)32(33(41)42)46-34(2,3)4)24-8-10-26-29-21(13-15-43-26)12-14-39-31(24)29/h5-12,14,16-17,32H,13,15,18H2,1-4H3,(H,41,42)/t32-/m0/s1
InChIKeyJDNQXCXSBWABEL-YTTGMZPUSA-N
MW632.64 g/mol
LogP8.11
Rot. Bonds8

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-[[3-(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-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71626266) has the molecular formula C35H31F3N2O6 and a molecular weight of 632.64 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-[[3-(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-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71626266
Molecular FormulaC35H31F3N2O6
Molecular Weight632.64 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-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(OCc3cccc(OC(F)(F)F)c3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H31F3N2O6/c1-19-16-25-23(9-11-27(40-25)44-18-20-6-5-7-22(17-20)45-35(36,37)38)30(28(19)32(33(41)42)46-34(2,3)4)24-8-10-26-29-21(13-15-43-26)12-14-39-31(24)29/h5-12,14,16-17,32H,13,15,18H2,1-4H3,(H,41,42)/t32-/m0/s1
InChIKeyJDNQXCXSBWABEL-YTTGMZPUSA-N
XLogP8.11
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.64
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[3-(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-[[3-(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-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71626266) 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-[[3-(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-[[3-(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-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(OCc3cccc(OC(F)(F)F)c3)ccc2c(-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-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is JDNQXCXSBWABEL-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H31F3N2O6/c1-19-16-25-23(9-11-27(40-25)44-18-20-6-5-7-22(17-20)45-35(36,37)38)30(28(19)32(33(41)42)46-34(2,3)4)24-8-10-26-29-21(13-15-43-26)12-14-39-31(24)29/h5-12,14,16-17,32H,13,15,18H2,1-4H3,(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-[[3-(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-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 632.64 g/mol, XLogP of 8.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71626266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).