cyclobutane-1,2,3,4-tetracarboxylic acid;4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine

C32H28N4O8 — CID 139040778

IUPACcyclobutane-1,2,3,4-tetracarboxylic acid;4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine
SMILESO=C(O)[C@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)O.c1cc([C@H]2[C@@H](c3ccncc3)[C@@H](c3ccncc3)[C@H]2c2ccncc2)ccn1
InChIInChI=1S/C24H20N4.C8H8O8/c1-9-25-10-2-17(1)21-22(18-3-11-26-12-4-18)24(20-7-15-28-16-8-20)23(21)19-5-13-27-14-6-19;9-5(10)1-2(6(11)12)4(8(15)16)3(1)7(13)14/h1-16,21-24H;1-4H,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t21-,22+,23-,24+;1-,2+,3-,4+
InChIKeyIAKBYDOMNQGKAJ-CDWLUITPSA-N
MW596.60 g/mol
LogP3.52
Rot. Bonds8

About cyclobutane-1,2,3,4-tetracarboxylic acid;4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine

cyclobutane-1,2,3,4-tetracarboxylic acid;4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine (PubChem CID 139040778) has the molecular formula C32H28N4O8 and a molecular weight of 596.60 g/mol. Its IUPAC name is cyclobutane-1,2,3,4-tetracarboxylic acid;4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine.

Molecular Properties

Compound Namecyclobutane-1,2,3,4-tetracarboxylic acid;4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine
PubChem CID139040778
Molecular FormulaC32H28N4O8
Molecular Weight596.60 g/mol
Exact Mass596.19
IUPAC Namecyclobutane-1,2,3,4-tetracarboxylic acid;4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine
SMILESO=C(O)[C@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)O.c1cc([C@H]2[C@@H](c3ccncc3)[C@@H](c3ccncc3)[C@H]2c2ccncc2)ccn1
InChIInChI=1S/C24H20N4.C8H8O8/c1-9-25-10-2-17(1)21-22(18-3-11-26-12-4-18)24(20-7-15-28-16-8-20)23(21)19-5-13-27-14-6-19;9-5(10)1-2(6(11)12)4(8(15)16)3(1)7(13)14/h1-16,21-24H;1-4H,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t21-,22+,23-,24+;1-,2+,3-,4+
InChIKeyIAKBYDOMNQGKAJ-CDWLUITPSA-N
XLogP3.52
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.60
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclobutane-1,2,3,4-tetracarboxylic acid;4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine?
The IUPAC name of cyclobutane-1,2,3,4-tetracarboxylic acid;4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine (CID 139040778) is cyclobutane-1,2,3,4-tetracarboxylic acid;4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine.
What is the SMILES notation for cyclobutane-1,2,3,4-tetracarboxylic acid;4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine?
The canonical SMILES for cyclobutane-1,2,3,4-tetracarboxylic acid;4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine is O=C(O)[C@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)O.c1cc([C@H]2[C@@H](c3ccncc3)[C@@H](c3ccncc3)[C@H]2c2ccncc2)ccn1.
What is the InChIKey of cyclobutane-1,2,3,4-tetracarboxylic acid;4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine?
The InChIKey is IAKBYDOMNQGKAJ-CDWLUITPSA-N. The full InChI is InChI=1S/C24H20N4.C8H8O8/c1-9-25-10-2-17(1)21-22(18-3-11-26-12-4-18)24(20-7-15-28-16-8-20)23(21)19-5-13-27-14-6-19;9-5(10)1-2(6(11)12)4(8(15)16)3(1)7(13)14/h1-16,21-24H;1-4H,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t21-,22+,23-,24+;1-,2+,3-,4+.
What are the key properties of cyclobutane-1,2,3,4-tetracarboxylic acid;4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine?
cyclobutane-1,2,3,4-tetracarboxylic acid;4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine has a molecular weight of 596.60 g/mol, XLogP of 3.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane-1,2,3,4-tetracarboxylic acid;4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine is sourced from PubChem (CID 139040778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).