2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid

C27H39N3O3 — CID 24946111

IUPAC2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCCc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H39N3O3/c1-2-3-6-23-22(7-8-24(28-23)30-9-4-5-17(16-30)15-25(31)32)27(33)29-26-20-11-18-10-19(13-20)14-21(26)12-18/h7-8,17-21,26H,2-6,9-16H2,1H3,(H,29,33)(H,31,32)/t17-,18?,19?,20?,21?,26?/m0/s1
InChIKeyUHCBVICNHRMFMX-DCFCRPKGSA-N
MW453.63 g/mol
LogP4.67
Rot. Bonds8

About 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 24946111) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID24946111
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCCc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H39N3O3/c1-2-3-6-23-22(7-8-24(28-23)30-9-4-5-17(16-30)15-25(31)32)27(33)29-26-20-11-18-10-19(13-20)14-21(26)12-18/h7-8,17-21,26H,2-6,9-16H2,1H3,(H,29,33)(H,31,32)/t17-,18?,19?,20?,21?,26?/m0/s1
InChIKeyUHCBVICNHRMFMX-DCFCRPKGSA-N
XLogP4.67
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830696
2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 140530996
2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830734
2-[(3R)-1-[6-cyclohexylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 87317527
1-[5-(cyclohexylcarbamoyl)-6-pentyl-2-pyridinyl]piperidine-3-carboxylic acid
CID 143664445
2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid
CID 87501682
[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
1-[1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid
CID 70870309
3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]bicyclo[3.1.0]hexane-6-carboxylic acid
CID 58000872
2-[(3S)-1-[3-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
CID 68566589
(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 24947908
2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 140530992

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid (CID 24946111) is 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid is CCCCc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is UHCBVICNHRMFMX-DCFCRPKGSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-2-3-6-23-22(7-8-24(28-23)30-9-4-5-17(16-30)15-25(31)32)27(33)29-26-20-11-18-10-19(13-20)14-21(26)12-18/h7-8,17-21,26H,2-6,9-16H2,1H3,(H,29,33)(H,31,32)/t17-,18?,19?,20?,21?,26?/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 453.63 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 24946111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).