2-[4-(3,3-diphenylpropyl)piperazin-1-yl]-5-methylpyridine-4-carboxylic acid

C26H29N3O2 — CID 22180640

IUPAC2-[4-(3,3-diphenylpropyl)piperazin-1-yl]-5-methylpyridine-4-carboxylic acid
SMILESCc1cnc(N2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1C(=O)O
InChIInChI=1S/C26H29N3O2/c1-20-19-27-25(18-24(20)26(30)31)29-16-14-28(15-17-29)13-12-23(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,18-19,23H,12-17H2,1H3,(H,30,31)
InChIKeyAENHRULPTKSDPC-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.43
Rot. Bonds7

About 2-[4-(3,3-diphenylpropyl)piperazin-1-yl]-5-methylpyridine-4-carboxylic acid

2-[4-(3,3-diphenylpropyl)piperazin-1-yl]-5-methylpyridine-4-carboxylic acid (PubChem CID 22180640) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[4-(3,3-diphenylpropyl)piperazin-1-yl]-5-methylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3,3-diphenylpropyl)piperazin-1-yl]-5-methylpyridine-4-carboxylic acid
PubChem CID22180640
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name2-[4-(3,3-diphenylpropyl)piperazin-1-yl]-5-methylpyridine-4-carboxylic acid
SMILESCc1cnc(N2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1C(=O)O
InChIInChI=1S/C26H29N3O2/c1-20-19-27-25(18-24(20)26(30)31)29-16-14-28(15-17-29)13-12-23(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,18-19,23H,12-17H2,1H3,(H,30,31)
InChIKeyAENHRULPTKSDPC-UHFFFAOYSA-N
XLogP4.43
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-diphenylpropyl)piperazin-1-yl]-5-methylpyridine-4-carboxylic acid?
The IUPAC name of 2-[4-(3,3-diphenylpropyl)piperazin-1-yl]-5-methylpyridine-4-carboxylic acid (CID 22180640) is 2-[4-(3,3-diphenylpropyl)piperazin-1-yl]-5-methylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(3,3-diphenylpropyl)piperazin-1-yl]-5-methylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-(3,3-diphenylpropyl)piperazin-1-yl]-5-methylpyridine-4-carboxylic acid is Cc1cnc(N2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1C(=O)O.
What is the InChIKey of 2-[4-(3,3-diphenylpropyl)piperazin-1-yl]-5-methylpyridine-4-carboxylic acid?
The InChIKey is AENHRULPTKSDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-20-19-27-25(18-24(20)26(30)31)29-16-14-28(15-17-29)13-12-23(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,18-19,23H,12-17H2,1H3,(H,30,31).
What are the key properties of 2-[4-(3,3-diphenylpropyl)piperazin-1-yl]-5-methylpyridine-4-carboxylic acid?
2-[4-(3,3-diphenylpropyl)piperazin-1-yl]-5-methylpyridine-4-carboxylic acid has a molecular weight of 415.54 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-diphenylpropyl)piperazin-1-yl]-5-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 22180640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).