1-[1-[[1-(4-methylphenyl)cyclohexyl]methyl]piperidin-4-yl]-6-oxopyridine-3-carboxylic acid

C25H32N2O3 — CID 110129643

IUPAC1-[1-[[1-(4-methylphenyl)cyclohexyl]methyl]piperidin-4-yl]-6-oxopyridine-3-carboxylic acid
SMILESCc1ccc(C2(CN3CCC(n4cc(C(=O)O)ccc4=O)CC3)CCCCC2)cc1
InChIInChI=1S/C25H32N2O3/c1-19-5-8-21(9-6-19)25(13-3-2-4-14-25)18-26-15-11-22(12-16-26)27-17-20(24(29)30)7-10-23(27)28/h5-10,17,22H,2-4,11-16,18H2,1H3,(H,29,30)
InChIKeyKVHNFWIENCIHNO-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.39
Rot. Bonds5

About 1-[1-[[1-(4-methylphenyl)cyclohexyl]methyl]piperidin-4-yl]-6-oxopyridine-3-carboxylic acid

1-[1-[[1-(4-methylphenyl)cyclohexyl]methyl]piperidin-4-yl]-6-oxopyridine-3-carboxylic acid (PubChem CID 110129643) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-[1-[[1-(4-methylphenyl)cyclohexyl]methyl]piperidin-4-yl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[1-(4-methylphenyl)cyclohexyl]methyl]piperidin-4-yl]-6-oxopyridine-3-carboxylic acid
PubChem CID110129643
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name1-[1-[[1-(4-methylphenyl)cyclohexyl]methyl]piperidin-4-yl]-6-oxopyridine-3-carboxylic acid
SMILESCc1ccc(C2(CN3CCC(n4cc(C(=O)O)ccc4=O)CC3)CCCCC2)cc1
InChIInChI=1S/C25H32N2O3/c1-19-5-8-21(9-6-19)25(13-3-2-4-14-25)18-26-15-11-22(12-16-26)27-17-20(24(29)30)7-10-23(27)28/h5-10,17,22H,2-4,11-16,18H2,1H3,(H,29,30)
InChIKeyKVHNFWIENCIHNO-UHFFFAOYSA-N
XLogP4.39
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-(4-methylphenyl)cyclohexyl]methyl]piperidin-4-yl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[1-[[1-(4-methylphenyl)cyclohexyl]methyl]piperidin-4-yl]-6-oxopyridine-3-carboxylic acid (CID 110129643) is 1-[1-[[1-(4-methylphenyl)cyclohexyl]methyl]piperidin-4-yl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[[1-(4-methylphenyl)cyclohexyl]methyl]piperidin-4-yl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[1-[[1-(4-methylphenyl)cyclohexyl]methyl]piperidin-4-yl]-6-oxopyridine-3-carboxylic acid is Cc1ccc(C2(CN3CCC(n4cc(C(=O)O)ccc4=O)CC3)CCCCC2)cc1.
What is the InChIKey of 1-[1-[[1-(4-methylphenyl)cyclohexyl]methyl]piperidin-4-yl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is KVHNFWIENCIHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-19-5-8-21(9-6-19)25(13-3-2-4-14-25)18-26-15-11-22(12-16-26)27-17-20(24(29)30)7-10-23(27)28/h5-10,17,22H,2-4,11-16,18H2,1H3,(H,29,30).
What are the key properties of 1-[1-[[1-(4-methylphenyl)cyclohexyl]methyl]piperidin-4-yl]-6-oxopyridine-3-carboxylic acid?
1-[1-[[1-(4-methylphenyl)cyclohexyl]methyl]piperidin-4-yl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 408.54 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-(4-methylphenyl)cyclohexyl]methyl]piperidin-4-yl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 110129643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).