2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(4-methylpentan-2-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid

C25H39N3O4 — CID 162659343

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(4-methylpentan-2-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCC(C)CC(C)Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C25H39N3O4/c1-17(2)14-18(3)32-25-21(24(31)26-20-9-5-4-6-10-20)11-12-22(27-25)28-13-7-8-19(16-28)15-23(29)30/h11-12,17-20H,4-10,13-16H2,1-3H3,(H,26,31)(H,29,30)/t18?,19-/m0/s1
InChIKeyGSXSQCOPBWLZEK-GGYWPGCISA-N
MW445.60 g/mol
LogP4.65
Rot. Bonds9

About 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(4-methylpentan-2-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(4-methylpentan-2-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162659343) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(4-methylpentan-2-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(4-methylpentan-2-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162659343
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(4-methylpentan-2-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCC(C)CC(C)Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C25H39N3O4/c1-17(2)14-18(3)32-25-21(24(31)26-20-9-5-4-6-10-20)11-12-22(27-25)28-13-7-8-19(16-28)15-23(29)30/h11-12,17-20H,4-10,13-16H2,1-3H3,(H,26,31)(H,29,30)/t18?,19-/m0/s1
InChIKeyGSXSQCOPBWLZEK-GGYWPGCISA-N
XLogP4.65
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.65
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-(4-methylpentan-2-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(4-methylpentan-2-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid (CID 162659343) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(4-methylpentan-2-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(4-methylpentan-2-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(4-methylpentan-2-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid is CC(C)CC(C)Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(4-methylpentan-2-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is GSXSQCOPBWLZEK-GGYWPGCISA-N. The full InChI is InChI=1S/C25H39N3O4/c1-17(2)14-18(3)32-25-21(24(31)26-20-9-5-4-6-10-20)11-12-22(27-25)28-13-7-8-19(16-28)15-23(29)30/h11-12,17-20H,4-10,13-16H2,1-3H3,(H,26,31)(H,29,30)/t18?,19-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(4-methylpentan-2-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(4-methylpentan-2-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 445.60 g/mol, XLogP of 4.65, 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-(4-methylpentan-2-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162659343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).