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

C23H35N3O4 — CID 162676598

IUPAC2-[(3S)-1-[6-butan-2-yloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCC(C)Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C23H35N3O4/c1-3-16(2)30-23-19(22(29)24-18-9-5-4-6-10-18)11-12-20(25-23)26-13-7-8-17(15-26)14-21(27)28/h11-12,16-18H,3-10,13-15H2,1-2H3,(H,24,29)(H,27,28)/t16?,17-/m0/s1
InChIKeyUIBUEMUHSNRYIB-DJNXLDHESA-N
MW417.55 g/mol
LogP4.01
Rot. Bonds8

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

2-[(3S)-1-[6-butan-2-yloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162676598) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[(3S)-1-[6-butan-2-yloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[6-butan-2-yloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162676598
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name2-[(3S)-1-[6-butan-2-yloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCC(C)Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C23H35N3O4/c1-3-16(2)30-23-19(22(29)24-18-9-5-4-6-10-18)11-12-20(25-23)26-13-7-8-17(15-26)14-21(27)28/h11-12,16-18H,3-10,13-15H2,1-2H3,(H,24,29)(H,27,28)/t16?,17-/m0/s1
InChIKeyUIBUEMUHSNRYIB-DJNXLDHESA-N
XLogP4.01
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[6-butan-2-yloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[6-butan-2-yloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid (CID 162676598) is 2-[(3S)-1-[6-butan-2-yloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[6-butan-2-yloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[6-butan-2-yloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid is CCC(C)Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 2-[(3S)-1-[6-butan-2-yloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is UIBUEMUHSNRYIB-DJNXLDHESA-N. The full InChI is InChI=1S/C23H35N3O4/c1-3-16(2)30-23-19(22(29)24-18-9-5-4-6-10-18)11-12-20(25-23)26-13-7-8-17(15-26)14-21(27)28/h11-12,16-18H,3-10,13-15H2,1-2H3,(H,24,29)(H,27,28)/t16?,17-/m0/s1.
What are the key properties of 2-[(3S)-1-[6-butan-2-yloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[6-butan-2-yloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 417.55 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[6-butan-2-yloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162676598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).