1-[1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid

C25H37N3O3 — CID 70870309

IUPAC1-[1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid
SMILESCCCCc1nc(N2CCCC(C3(C(=O)O)CC3)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C25H37N3O3/c1-2-3-11-21-20(23(29)26-19-9-5-4-6-10-19)12-13-22(27-21)28-16-7-8-18(17-28)25(14-15-25)24(30)31/h12-13,18-19H,2-11,14-17H2,1H3,(H,26,29)(H,30,31)
InChIKeyLTCXTIQYVUTCSF-UHFFFAOYSA-N
MW427.59 g/mol
LogP4.57
Rot. Bonds8

About 1-[1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid

1-[1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 70870309) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-[1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid
PubChem CID70870309
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name1-[1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid
SMILESCCCCc1nc(N2CCCC(C3(C(=O)O)CC3)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C25H37N3O3/c1-2-3-11-21-20(23(29)26-19-9-5-4-6-10-19)12-13-22(27-21)28-16-7-8-18(17-28)25(14-15-25)24(30)31/h12-13,18-19H,2-11,14-17H2,1H3,(H,26,29)(H,30,31)
InChIKeyLTCXTIQYVUTCSF-UHFFFAOYSA-N
XLogP4.57
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(cyclohexylcarbamoyl)-6-pentyl-2-pyridinyl]piperidine-3-carboxylic acid
CID 143664445
2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 24946111
2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]oxypropanoic acid
CID 24947349
[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 87521849
2-[(3S)-1-[6-cyclobutyloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162661512
3-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid;2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 162253105
2-[1-[5-(cyclohexylcarbamoyl)-6-piperazin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 67231939
methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate
CID 59830718
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylcyclopropyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162660053
2-[(3S)-1-[3-amino-5-(cyclohexylcarbamoyl)-6-propyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 68563881
2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid
CID 24947351
2-[1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 71101569

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid (CID 70870309) is 1-[1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid is CCCCc1nc(N2CCCC(C3(C(=O)O)CC3)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 1-[1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid?
The InChIKey is LTCXTIQYVUTCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-2-3-11-21-20(23(29)26-19-9-5-4-6-10-19)12-13-22(27-21)28-16-7-8-18(17-28)25(14-15-25)24(30)31/h12-13,18-19H,2-11,14-17H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 1-[1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid?
1-[1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 427.59 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70870309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).