trimethyl 7-pyridin-4-ylindolizine-1,2,3-tricarboxylate

C19H16N2O6 — CID 71421645

IUPACtrimethyl 7-pyridin-4-ylindolizine-1,2,3-tricarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2cc(-c3ccncc3)ccn2c1C(=O)OC
InChIInChI=1S/C19H16N2O6/c1-25-17(22)14-13-10-12(11-4-7-20-8-5-11)6-9-21(13)16(19(24)27-3)15(14)18(23)26-2/h4-10H,1-3H3
InChIKeyWPNBYYHSHVYDJU-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.36
Rot. Bonds4

About trimethyl 7-pyridin-4-ylindolizine-1,2,3-tricarboxylate

trimethyl 7-pyridin-4-ylindolizine-1,2,3-tricarboxylate (PubChem CID 71421645) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is trimethyl 7-pyridin-4-ylindolizine-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 7-pyridin-4-ylindolizine-1,2,3-tricarboxylate
PubChem CID71421645
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Nametrimethyl 7-pyridin-4-ylindolizine-1,2,3-tricarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2cc(-c3ccncc3)ccn2c1C(=O)OC
InChIInChI=1S/C19H16N2O6/c1-25-17(22)14-13-10-12(11-4-7-20-8-5-11)6-9-21(13)16(19(24)27-3)15(14)18(23)26-2/h4-10H,1-3H3
InChIKeyWPNBYYHSHVYDJU-UHFFFAOYSA-N
XLogP2.36
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl 7-pyridin-4-ylindolizine-1,2,3-tricarboxylate?
The IUPAC name of trimethyl 7-pyridin-4-ylindolizine-1,2,3-tricarboxylate (CID 71421645) is trimethyl 7-pyridin-4-ylindolizine-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl 7-pyridin-4-ylindolizine-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl 7-pyridin-4-ylindolizine-1,2,3-tricarboxylate is COC(=O)c1c(C(=O)OC)c2cc(-c3ccncc3)ccn2c1C(=O)OC.
What is the InChIKey of trimethyl 7-pyridin-4-ylindolizine-1,2,3-tricarboxylate?
The InChIKey is WPNBYYHSHVYDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-25-17(22)14-13-10-12(11-4-7-20-8-5-11)6-9-21(13)16(19(24)27-3)15(14)18(23)26-2/h4-10H,1-3H3.
What are the key properties of trimethyl 7-pyridin-4-ylindolizine-1,2,3-tricarboxylate?
trimethyl 7-pyridin-4-ylindolizine-1,2,3-tricarboxylate has a molecular weight of 368.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 7-pyridin-4-ylindolizine-1,2,3-tricarboxylate is sourced from PubChem (CID 71421645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).