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

C23H35N5O3 — CID 67231939

IUPAC2-[1-[5-(cyclohexylcarbamoyl)-6-piperazin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(c2ccc(C(=O)NC3CCCCC3)c(N3CCNCC3)n2)C1
InChIInChI=1S/C23H35N5O3/c29-21(30)15-17-5-4-12-28(16-17)20-9-8-19(22(26-20)27-13-10-24-11-14-27)23(31)25-18-6-2-1-3-7-18/h8-9,17-18,24H,1-7,10-16H2,(H,25,31)(H,29,30)
InChIKeyZRWLIWLEJVTMNH-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.24
Rot. Bonds6

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

2-[1-[5-(cyclohexylcarbamoyl)-6-piperazin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 67231939) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[1-[5-(cyclohexylcarbamoyl)-6-piperazin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-(cyclohexylcarbamoyl)-6-piperazin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID67231939
Molecular FormulaC23H35N5O3
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC Name2-[1-[5-(cyclohexylcarbamoyl)-6-piperazin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(c2ccc(C(=O)NC3CCCCC3)c(N3CCNCC3)n2)C1
InChIInChI=1S/C23H35N5O3/c29-21(30)15-17-5-4-12-28(16-17)20-9-8-19(22(26-20)27-13-10-24-11-14-27)23(31)25-18-6-2-1-3-7-18/h8-9,17-18,24H,1-7,10-16H2,(H,25,31)(H,29,30)
InChIKeyZRWLIWLEJVTMNH-UHFFFAOYSA-N
XLogP2.24
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 70851216
2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 72572944
2-[(3S)-1-[6-cyclobutyloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162661512
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylcyclopropyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162660053
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
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-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-[methyl(2-phenylethyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pyrrolidin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 87318211
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162671602
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-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162650084
2-[(3S)-1-[3-amino-5-(cyclohexylcarbamoyl)-6-propyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 68563881

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(cyclohexylcarbamoyl)-6-piperazin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[5-(cyclohexylcarbamoyl)-6-piperazin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid (CID 67231939) is 2-[1-[5-(cyclohexylcarbamoyl)-6-piperazin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-(cyclohexylcarbamoyl)-6-piperazin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[5-(cyclohexylcarbamoyl)-6-piperazin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(c2ccc(C(=O)NC3CCCCC3)c(N3CCNCC3)n2)C1.
What is the InChIKey of 2-[1-[5-(cyclohexylcarbamoyl)-6-piperazin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is ZRWLIWLEJVTMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3/c29-21(30)15-17-5-4-12-28(16-17)20-9-8-19(22(26-20)27-13-10-24-11-14-27)23(31)25-18-6-2-1-3-7-18/h8-9,17-18,24H,1-7,10-16H2,(H,25,31)(H,29,30).
What are the key properties of 2-[1-[5-(cyclohexylcarbamoyl)-6-piperazin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[1-[5-(cyclohexylcarbamoyl)-6-piperazin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 429.57 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(cyclohexylcarbamoyl)-6-piperazin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 67231939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).