4-[6-[2-[4-(2-methyl-4-pyridinyl)phenyl]ethylamino]-3-pyridinyl]piperazine-1-carboxylic acid

C24H27N5O2 — CID 151627782

IUPAC4-[6-[2-[4-(2-methyl-4-pyridinyl)phenyl]ethylamino]-3-pyridinyl]piperazine-1-carboxylic acid
SMILESCc1cc(-c2ccc(CCNc3ccc(N4CCN(C(=O)O)CC4)cn3)cc2)ccn1
InChIInChI=1S/C24H27N5O2/c1-18-16-21(9-11-25-18)20-4-2-19(3-5-20)8-10-26-23-7-6-22(17-27-23)28-12-14-29(15-13-28)24(30)31/h2-7,9,11,16-17H,8,10,12-15H2,1H3,(H,26,27)(H,30,31)
InChIKeyQPWGBBGTIIDRAX-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.91
Rot. Bonds6

About 4-[6-[2-[4-(2-methyl-4-pyridinyl)phenyl]ethylamino]-3-pyridinyl]piperazine-1-carboxylic acid

4-[6-[2-[4-(2-methyl-4-pyridinyl)phenyl]ethylamino]-3-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 151627782) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-[6-[2-[4-(2-methyl-4-pyridinyl)phenyl]ethylamino]-3-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[2-[4-(2-methyl-4-pyridinyl)phenyl]ethylamino]-3-pyridinyl]piperazine-1-carboxylic acid
PubChem CID151627782
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name4-[6-[2-[4-(2-methyl-4-pyridinyl)phenyl]ethylamino]-3-pyridinyl]piperazine-1-carboxylic acid
SMILESCc1cc(-c2ccc(CCNc3ccc(N4CCN(C(=O)O)CC4)cn3)cc2)ccn1
InChIInChI=1S/C24H27N5O2/c1-18-16-21(9-11-25-18)20-4-2-19(3-5-20)8-10-26-23-7-6-22(17-27-23)28-12-14-29(15-13-28)24(30)31/h2-7,9,11,16-17H,8,10,12-15H2,1H3,(H,26,27)(H,30,31)
InChIKeyQPWGBBGTIIDRAX-UHFFFAOYSA-N
XLogP3.91
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[4-(2-methyl-4-pyridinyl)phenyl]ethylamino]-3-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-[2-[4-(2-methyl-4-pyridinyl)phenyl]ethylamino]-3-pyridinyl]piperazine-1-carboxylic acid (CID 151627782) is 4-[6-[2-[4-(2-methyl-4-pyridinyl)phenyl]ethylamino]-3-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[2-[4-(2-methyl-4-pyridinyl)phenyl]ethylamino]-3-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-[2-[4-(2-methyl-4-pyridinyl)phenyl]ethylamino]-3-pyridinyl]piperazine-1-carboxylic acid is Cc1cc(-c2ccc(CCNc3ccc(N4CCN(C(=O)O)CC4)cn3)cc2)ccn1.
What is the InChIKey of 4-[6-[2-[4-(2-methyl-4-pyridinyl)phenyl]ethylamino]-3-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is QPWGBBGTIIDRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-18-16-21(9-11-25-18)20-4-2-19(3-5-20)8-10-26-23-7-6-22(17-27-23)28-12-14-29(15-13-28)24(30)31/h2-7,9,11,16-17H,8,10,12-15H2,1H3,(H,26,27)(H,30,31).
What are the key properties of 4-[6-[2-[4-(2-methyl-4-pyridinyl)phenyl]ethylamino]-3-pyridinyl]piperazine-1-carboxylic acid?
4-[6-[2-[4-(2-methyl-4-pyridinyl)phenyl]ethylamino]-3-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 417.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[4-(2-methyl-4-pyridinyl)phenyl]ethylamino]-3-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 151627782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).