2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]pyridine-3-carboxylic acid

C18H22N4O2 — CID 136552684

IUPAC2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1NCC1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C18H22N4O2/c23-18(24)16-2-1-7-20-17(16)21-12-14-5-10-22(11-6-14)13-15-3-8-19-9-4-15/h1-4,7-9,14H,5-6,10-13H2,(H,20,21)(H,23,24)
InChIKeyNEXAKHXDOAFUHT-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.50
Rot. Bonds6

About 2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]pyridine-3-carboxylic acid

2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]pyridine-3-carboxylic acid (PubChem CID 136552684) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]pyridine-3-carboxylic acid
PubChem CID136552684
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1NCC1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C18H22N4O2/c23-18(24)16-2-1-7-20-17(16)21-12-14-5-10-22(11-6-14)13-15-3-8-19-9-4-15/h1-4,7-9,14H,5-6,10-13H2,(H,20,21)(H,23,24)
InChIKeyNEXAKHXDOAFUHT-UHFFFAOYSA-N
XLogP2.50
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]pyridine-3-carboxylic acid (CID 136552684) is 2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]pyridine-3-carboxylic acid is O=C(O)c1cccnc1NCC1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]pyridine-3-carboxylic acid?
The InChIKey is NEXAKHXDOAFUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c23-18(24)16-2-1-7-20-17(16)21-12-14-5-10-22(11-6-14)13-15-3-8-19-9-4-15/h1-4,7-9,14H,5-6,10-13H2,(H,20,21)(H,23,24).
What are the key properties of 2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]pyridine-3-carboxylic acid?
2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]pyridine-3-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 136552684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).