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

C23H33N3O4 — CID 162661512

IUPAC2-[(3S)-1-[6-cyclobutyloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OC3CCC3)n2)C1
InChIInChI=1S/C23H33N3O4/c27-21(28)14-16-6-5-13-26(15-16)20-12-11-19(23(25-20)30-18-9-4-10-18)22(29)24-17-7-2-1-3-8-17/h11-12,16-18H,1-10,13-15H2,(H,24,29)(H,27,28)/t16-/m0/s1
InChIKeyVSHOOOBNTOBLCX-INIZCTEOSA-N
MW415.53 g/mol
LogP3.77
Rot. Bonds7

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

2-[(3S)-1-[6-cyclobutyloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162661512) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-[(3S)-1-[6-cyclobutyloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[6-cyclobutyloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162661512
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name2-[(3S)-1-[6-cyclobutyloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OC3CCC3)n2)C1
InChIInChI=1S/C23H33N3O4/c27-21(28)14-16-6-5-13-26(15-16)20-12-11-19(23(25-20)30-18-9-4-10-18)22(29)24-17-7-2-1-3-8-17/h11-12,16-18H,1-10,13-15H2,(H,24,29)(H,27,28)/t16-/m0/s1
InChIKeyVSHOOOBNTOBLCX-INIZCTEOSA-N
XLogP3.77
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylcyclopropyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162660053
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162671602
2-[1-[5-(cyclohexylcarbamoyl)-6-piperazin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 67231939
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162650084
2-[1-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 70851216
2-[1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 71101569
2-[1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 67231185
2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 72572944
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-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetyl] 2-[1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetate
CID 91073731
methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate
CID 59830718
2-[(3R)-3-[5-(cyclohexylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 87317724

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[6-cyclobutyloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[6-cyclobutyloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid (CID 162661512) is 2-[(3S)-1-[6-cyclobutyloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[6-cyclobutyloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[6-cyclobutyloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid is O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OC3CCC3)n2)C1.
What is the InChIKey of 2-[(3S)-1-[6-cyclobutyloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is VSHOOOBNTOBLCX-INIZCTEOSA-N. The full InChI is InChI=1S/C23H33N3O4/c27-21(28)14-16-6-5-13-26(15-16)20-12-11-19(23(25-20)30-18-9-4-10-18)22(29)24-17-7-2-1-3-8-17/h11-12,16-18H,1-10,13-15H2,(H,24,29)(H,27,28)/t16-/m0/s1.
What are the key properties of 2-[(3S)-1-[6-cyclobutyloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[6-cyclobutyloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 415.53 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[6-cyclobutyloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162661512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).