(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-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H30F3N3O5 — CID 71626530

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-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(ccc(=O)n2Cc2cncc(C(F)(F)F)c2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H30F3N3O5/c1-18-13-24-22(6-8-26(41)40(24)17-19-14-21(16-38-15-19)34(35,36)37)29(27(18)31(32(42)43)45-33(2,3)4)23-5-7-25-28-20(10-12-44-25)9-11-39-30(23)28/h5-9,11,13-16,31H,10,12,17H2,1-4H3,(H,42,43)/t31-/m0/s1
InChIKeyFSDXEAOIZHIOMN-HKBQPEDESA-N
MW617.62 g/mol
LogP6.86
Rot. Bonds6

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-[[5-(trifluoromethyl)-3-pyridinyl]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)-2-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71626530) has the molecular formula C34H30F3N3O5 and a molecular weight of 617.62 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-[[5-(trifluoromethyl)-3-pyridinyl]methyl]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-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71626530
Molecular FormulaC34H30F3N3O5
Molecular Weight617.62 g/mol
Exact Mass617.21
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-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(ccc(=O)n2Cc2cncc(C(F)(F)F)c2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H30F3N3O5/c1-18-13-24-22(6-8-26(41)40(24)17-19-14-21(16-38-15-19)34(35,36)37)29(27(18)31(32(42)43)45-33(2,3)4)23-5-7-25-28-20(10-12-44-25)9-11-39-30(23)28/h5-9,11,13-16,31H,10,12,17H2,1-4H3,(H,42,43)/t31-/m0/s1
InChIKeyFSDXEAOIZHIOMN-HKBQPEDESA-N
XLogP6.86
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.62
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]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-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]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-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71626530) 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-[[5-(trifluoromethyl)-3-pyridinyl]methyl]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-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]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-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2c(ccc(=O)n2Cc2cncc(C(F)(F)F)c2)c(-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-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is FSDXEAOIZHIOMN-HKBQPEDESA-N. The full InChI is InChI=1S/C34H30F3N3O5/c1-18-13-24-22(6-8-26(41)40(24)17-19-14-21(16-38-15-19)34(35,36)37)29(27(18)31(32(42)43)45-33(2,3)4)23-5-7-25-28-20(10-12-44-25)9-11-39-30(23)28/h5-9,11,13-16,31H,10,12,17H2,1-4H3,(H,42,43)/t31-/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-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]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)-2-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 617.62 g/mol, XLogP of 6.86, 6 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-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71626530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).