4-[4-(1-methyl-2-oxo-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylic acid

C18H27N3O3 — CID 90333662

IUPAC4-[4-(1-methyl-2-oxo-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylic acid
SMILESCn1cccc(C2CCN(C3CCCN(C(=O)O)CC3)CC2)c1=O
InChIInChI=1S/C18H27N3O3/c1-19-9-3-5-16(17(19)22)14-6-11-20(12-7-14)15-4-2-10-21(13-8-15)18(23)24/h3,5,9,14-15H,2,4,6-8,10-13H2,1H3,(H,23,24)
InChIKeyFICFMFJRESADBU-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.10
Rot. Bonds2

About 4-[4-(1-methyl-2-oxo-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylic acid

4-[4-(1-methyl-2-oxo-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylic acid (PubChem CID 90333662) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-[4-(1-methyl-2-oxo-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1-methyl-2-oxo-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylic acid
PubChem CID90333662
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name4-[4-(1-methyl-2-oxo-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylic acid
SMILESCn1cccc(C2CCN(C3CCCN(C(=O)O)CC3)CC2)c1=O
InChIInChI=1S/C18H27N3O3/c1-19-9-3-5-16(17(19)22)14-6-11-20(12-7-14)15-4-2-10-21(13-8-15)18(23)24/h3,5,9,14-15H,2,4,6-8,10-13H2,1H3,(H,23,24)
InChIKeyFICFMFJRESADBU-UHFFFAOYSA-N
XLogP2.10
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methyl-2-oxo-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylic acid?
The IUPAC name of 4-[4-(1-methyl-2-oxo-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylic acid (CID 90333662) is 4-[4-(1-methyl-2-oxo-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(1-methyl-2-oxo-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylic acid?
The canonical SMILES for 4-[4-(1-methyl-2-oxo-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylic acid is Cn1cccc(C2CCN(C3CCCN(C(=O)O)CC3)CC2)c1=O.
What is the InChIKey of 4-[4-(1-methyl-2-oxo-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylic acid?
The InChIKey is FICFMFJRESADBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-19-9-3-5-16(17(19)22)14-6-11-20(12-7-14)15-4-2-10-21(13-8-15)18(23)24/h3,5,9,14-15H,2,4,6-8,10-13H2,1H3,(H,23,24).
What are the key properties of 4-[4-(1-methyl-2-oxo-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylic acid?
4-[4-(1-methyl-2-oxo-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methyl-2-oxo-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylic acid is sourced from PubChem (CID 90333662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).