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

C24H37N3O4 — CID 162651181

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pentan-2-yloxy-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCC(C)Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C24H37N3O4/c1-3-8-17(2)31-24-20(23(30)25-19-10-5-4-6-11-19)12-13-21(26-24)27-14-7-9-18(16-27)15-22(28)29/h12-13,17-19H,3-11,14-16H2,1-2H3,(H,25,30)(H,28,29)/t17?,18-/m0/s1
InChIKeyAKIYIQZQDCYULI-ZVAWYAOSSA-N
MW431.58 g/mol
LogP4.40
Rot. Bonds9

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

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pentan-2-yloxy-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162651181) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pentan-2-yloxy-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pentan-2-yloxy-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162651181
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pentan-2-yloxy-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCC(C)Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C24H37N3O4/c1-3-8-17(2)31-24-20(23(30)25-19-10-5-4-6-11-19)12-13-21(26-24)27-14-7-9-18(16-27)15-22(28)29/h12-13,17-19H,3-11,14-16H2,1-2H3,(H,25,30)(H,28,29)/t17?,18-/m0/s1
InChIKeyAKIYIQZQDCYULI-ZVAWYAOSSA-N
XLogP4.40
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pentan-2-yloxy-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pentan-2-yloxy-2-pyridinyl]piperidin-3-yl]acetic acid (CID 162651181) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pentan-2-yloxy-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pentan-2-yloxy-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pentan-2-yloxy-2-pyridinyl]piperidin-3-yl]acetic acid is CCCC(C)Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pentan-2-yloxy-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is AKIYIQZQDCYULI-ZVAWYAOSSA-N. The full InChI is InChI=1S/C24H37N3O4/c1-3-8-17(2)31-24-20(23(30)25-19-10-5-4-6-11-19)12-13-21(26-24)27-14-7-9-18(16-27)15-22(28)29/h12-13,17-19H,3-11,14-16H2,1-2H3,(H,25,30)(H,28,29)/t17?,18-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pentan-2-yloxy-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pentan-2-yloxy-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 431.58 g/mol, XLogP of 4.40, 9 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-pentan-2-yloxy-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162651181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).