2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid

C25H39N3O4 — CID 162656578

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCC(C)(C)CCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C25H39N3O4/c1-25(2,3)13-15-32-24-20(23(31)26-19-9-5-4-6-10-19)11-12-21(27-24)28-14-7-8-18(17-28)16-22(29)30/h11-12,18-19H,4-10,13-17H2,1-3H3,(H,26,31)(H,29,30)/t18-/m0/s1
InChIKeyMGKPVPREOGUKBK-SFHVURJKSA-N
MW445.60 g/mol
LogP4.65
Rot. Bonds8

About 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162656578) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162656578
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCC(C)(C)CCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C25H39N3O4/c1-25(2,3)13-15-32-24-20(23(31)26-19-9-5-4-6-10-19)11-12-21(27-24)28-14-7-8-18(17-28)16-22(29)30/h11-12,18-19H,4-10,13-17H2,1-3H3,(H,26,31)(H,29,30)/t18-/m0/s1
InChIKeyMGKPVPREOGUKBK-SFHVURJKSA-N
XLogP4.65
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid with MolForge

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Related Compounds

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 24945925
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830693
(R)-3-Acryloylamino-6'-(4-phenoxy-phenoxy)-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid amide
CID 118039156
N-(5-hydroxy-2-adamantyl)-6-morpholin-4-yl-2-propoxypyridine-3-carboxamide
CID 71449569
(1R,5S)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162403911
(1S,5R)-3-[5-[1-(5-hydroxy-2-adamantyl)ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162649456
(1R,5S)-3-[5-[1-[5-(difluoromethoxy)-2-adamantyl]ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162650039
2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162652731
(1S,5R)-3-[5-[(5-methoxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162671285
3-(Acryloylamino-methyl)-6'-(4-phenoxy-phenoxy)-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid amide
CID 118039033
2-[(3S)-1-[6-[(2-chlorophenyl)methoxy]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162643644
(1R,5S)-3-[5-[[4-(hydroxymethyl)phenyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162645915

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid (CID 162656578) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid is CC(C)(C)CCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is MGKPVPREOGUKBK-SFHVURJKSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-25(2,3)13-15-32-24-20(23(31)26-19-9-5-4-6-10-19)11-12-21(27-24)28-14-7-8-18(17-28)16-22(29)30/h11-12,18-19H,4-10,13-17H2,1-3H3,(H,26,31)(H,29,30)/t18-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 445.60 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162656578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).