adamantane-1,3-dicarboxylic acid;4-pyridin-4-ylpyridine

C22H24N2O4 — CID 139060374

IUPACadamantane-1,3-dicarboxylic acid;4-pyridin-4-ylpyridine
SMILESO=C(O)C12CC3CC(C1)CC(C(=O)O)(C3)C2.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C12H16O4.C10H8N2/c13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h7-8H,1-6H2,(H,13,14)(H,15,16);1-8H
InChIKeyXQLMZAYHNXSLKC-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.89
Rot. Bonds3

About adamantane-1,3-dicarboxylic acid;4-pyridin-4-ylpyridine

adamantane-1,3-dicarboxylic acid;4-pyridin-4-ylpyridine (PubChem CID 139060374) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is adamantane-1,3-dicarboxylic acid;4-pyridin-4-ylpyridine.

Molecular Properties

Compound Nameadamantane-1,3-dicarboxylic acid;4-pyridin-4-ylpyridine
PubChem CID139060374
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Nameadamantane-1,3-dicarboxylic acid;4-pyridin-4-ylpyridine
SMILESO=C(O)C12CC3CC(C1)CC(C(=O)O)(C3)C2.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C12H16O4.C10H8N2/c13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h7-8H,1-6H2,(H,13,14)(H,15,16);1-8H
InChIKeyXQLMZAYHNXSLKC-UHFFFAOYSA-N
XLogP3.89
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of adamantane-1,3-dicarboxylic acid;4-pyridin-4-ylpyridine?
The IUPAC name of adamantane-1,3-dicarboxylic acid;4-pyridin-4-ylpyridine (CID 139060374) is adamantane-1,3-dicarboxylic acid;4-pyridin-4-ylpyridine.
What is the SMILES notation for adamantane-1,3-dicarboxylic acid;4-pyridin-4-ylpyridine?
The canonical SMILES for adamantane-1,3-dicarboxylic acid;4-pyridin-4-ylpyridine is O=C(O)C12CC3CC(C1)CC(C(=O)O)(C3)C2.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of adamantane-1,3-dicarboxylic acid;4-pyridin-4-ylpyridine?
The InChIKey is XQLMZAYHNXSLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4.C10H8N2/c13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h7-8H,1-6H2,(H,13,14)(H,15,16);1-8H.
What are the key properties of adamantane-1,3-dicarboxylic acid;4-pyridin-4-ylpyridine?
adamantane-1,3-dicarboxylic acid;4-pyridin-4-ylpyridine has a molecular weight of 380.44 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1,3-dicarboxylic acid;4-pyridin-4-ylpyridine is sourced from PubChem (CID 139060374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).