3,7-dimethyl-6-[(2-methylbenzene-4-id-1-yl)methyl]-[1,2]oxazolo[4,3-b]pyridine-5-carboxylic acid;yttrium

C17H15N2O3Y- — CID 59636568

IUPAC3,7-dimethyl-6-[(2-methylbenzene-4-id-1-yl)methyl]-[1,2]oxazolo[4,3-b]pyridine-5-carboxylic acid;yttrium
SMILESCc1c[c-]ccc1Cc1c(C(=O)O)nc2c(C)onc2c1C.[Y]
InChIInChI=1S/C17H15N2O3.Y/c1-9-6-4-5-7-12(9)8-13-10(2)14-15(11(3)22-19-14)18-16(13)17(20)21;/h5-7H,8H2,1-3H3,(H,20,21);/q-1;
InChIKeyPELUOYLKDIHSSH-UHFFFAOYSA-N
MW384.22 g/mol
LogP3.23
Rot. Bonds3

About 3,7-dimethyl-6-[(2-methylbenzene-4-id-1-yl)methyl]-[1,2]oxazolo[4,3-b]pyridine-5-carboxylic acid;yttrium

3,7-dimethyl-6-[(2-methylbenzene-4-id-1-yl)methyl]-[1,2]oxazolo[4,3-b]pyridine-5-carboxylic acid;yttrium (PubChem CID 59636568) has the molecular formula C17H15N2O3Y- and a molecular weight of 384.22 g/mol. Its IUPAC name is 3,7-dimethyl-6-[(2-methylbenzene-4-id-1-yl)methyl]-[1,2]oxazolo[4,3-b]pyridine-5-carboxylic acid;yttrium.

Molecular Properties

Compound Name3,7-dimethyl-6-[(2-methylbenzene-4-id-1-yl)methyl]-[1,2]oxazolo[4,3-b]pyridine-5-carboxylic acid;yttrium
PubChem CID59636568
Molecular FormulaC17H15N2O3Y-
Molecular Weight384.22 g/mol
Exact Mass384.01
IUPAC Name3,7-dimethyl-6-[(2-methylbenzene-4-id-1-yl)methyl]-[1,2]oxazolo[4,3-b]pyridine-5-carboxylic acid;yttrium
SMILESCc1c[c-]ccc1Cc1c(C(=O)O)nc2c(C)onc2c1C.[Y]
InChIInChI=1S/C17H15N2O3.Y/c1-9-6-4-5-7-12(9)8-13-10(2)14-15(11(3)22-19-14)18-16(13)17(20)21;/h5-7H,8H2,1-3H3,(H,20,21);/q-1;
InChIKeyPELUOYLKDIHSSH-UHFFFAOYSA-N
XLogP3.23
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-6-[(2-methylbenzene-4-id-1-yl)methyl]-[1,2]oxazolo[4,3-b]pyridine-5-carboxylic acid;yttrium?
The IUPAC name of 3,7-dimethyl-6-[(2-methylbenzene-4-id-1-yl)methyl]-[1,2]oxazolo[4,3-b]pyridine-5-carboxylic acid;yttrium (CID 59636568) is 3,7-dimethyl-6-[(2-methylbenzene-4-id-1-yl)methyl]-[1,2]oxazolo[4,3-b]pyridine-5-carboxylic acid;yttrium.
What is the SMILES notation for 3,7-dimethyl-6-[(2-methylbenzene-4-id-1-yl)methyl]-[1,2]oxazolo[4,3-b]pyridine-5-carboxylic acid;yttrium?
The canonical SMILES for 3,7-dimethyl-6-[(2-methylbenzene-4-id-1-yl)methyl]-[1,2]oxazolo[4,3-b]pyridine-5-carboxylic acid;yttrium is Cc1c[c-]ccc1Cc1c(C(=O)O)nc2c(C)onc2c1C.[Y].
What is the InChIKey of 3,7-dimethyl-6-[(2-methylbenzene-4-id-1-yl)methyl]-[1,2]oxazolo[4,3-b]pyridine-5-carboxylic acid;yttrium?
The InChIKey is PELUOYLKDIHSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N2O3.Y/c1-9-6-4-5-7-12(9)8-13-10(2)14-15(11(3)22-19-14)18-16(13)17(20)21;/h5-7H,8H2,1-3H3,(H,20,21);/q-1;.
What are the key properties of 3,7-dimethyl-6-[(2-methylbenzene-4-id-1-yl)methyl]-[1,2]oxazolo[4,3-b]pyridine-5-carboxylic acid;yttrium?
3,7-dimethyl-6-[(2-methylbenzene-4-id-1-yl)methyl]-[1,2]oxazolo[4,3-b]pyridine-5-carboxylic acid;yttrium has a molecular weight of 384.22 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-6-[(2-methylbenzene-4-id-1-yl)methyl]-[1,2]oxazolo[4,3-b]pyridine-5-carboxylic acid;yttrium is sourced from PubChem (CID 59636568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).