2-[6-(2,6-diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H36N2O4 — CID 166629536

IUPAC2-[6-(2,6-diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCc1cccc(CC)c1-c1cc(-c2ccc3c4c(ccnc24)CCO3)c(C(OC(C)(C)C)C(=O)O)c(C)n1
InChIInChI=1S/C33H36N2O4/c1-7-20-10-9-11-21(8-2)28(20)25-18-24(27(19(3)35-25)31(32(36)37)39-33(4,5)6)23-12-13-26-29-22(15-17-38-26)14-16-34-30(23)29/h9-14,16,18,31H,7-8,15,17H2,1-6H3,(H,36,37)
InChIKeyWFKOCXOCCCKVII-UHFFFAOYSA-N
MW524.66 g/mol
LogP7.27
Rot. Bonds7

About 2-[6-(2,6-diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[6-(2,6-diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 166629536) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is 2-[6-(2,6-diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[6-(2,6-diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID166629536
Molecular FormulaC33H36N2O4
Molecular Weight524.66 g/mol
Exact Mass524.27
IUPAC Name2-[6-(2,6-diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCc1cccc(CC)c1-c1cc(-c2ccc3c4c(ccnc24)CCO3)c(C(OC(C)(C)C)C(=O)O)c(C)n1
InChIInChI=1S/C33H36N2O4/c1-7-20-10-9-11-21(8-2)28(20)25-18-24(27(19(3)35-25)31(32(36)37)39-33(4,5)6)23-12-13-26-29-22(15-17-38-26)14-16-34-30(23)29/h9-14,16,18,31H,7-8,15,17H2,1-6H3,(H,36,37)
InChIKeyWFKOCXOCCCKVII-UHFFFAOYSA-N
XLogP7.27
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-(2,6-diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,6-diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[6-(2,6-diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 166629536) is 2-[6-(2,6-diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[6-(2,6-diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[6-(2,6-diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCc1cccc(CC)c1-c1cc(-c2ccc3c4c(ccnc24)CCO3)c(C(OC(C)(C)C)C(=O)O)c(C)n1.
What is the InChIKey of 2-[6-(2,6-diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WFKOCXOCCCKVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4/c1-7-20-10-9-11-21(8-2)28(20)25-18-24(27(19(3)35-25)31(32(36)37)39-33(4,5)6)23-12-13-26-29-22(15-17-38-26)14-16-34-30(23)29/h9-14,16,18,31H,7-8,15,17H2,1-6H3,(H,36,37).
What are the key properties of 2-[6-(2,6-diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[6-(2,6-diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 524.66 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,6-diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 166629536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).