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

C25H37N3O4 — CID 162651951

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylcyclobutyl)oxy-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCC1(C)CC(Oc2nc(N3CCC[C@@H](CC(=O)O)C3)ccc2C(=O)NC2CCCCC2)C1
InChIInChI=1S/C25H37N3O4/c1-25(2)14-19(15-25)32-24-20(23(31)26-18-8-4-3-5-9-18)10-11-21(27-24)28-12-6-7-17(16-28)13-22(29)30/h10-11,17-19H,3-9,12-16H2,1-2H3,(H,26,31)(H,29,30)/t17-/m0/s1
InChIKeyCFKJCZKABFJIBO-KRWDZBQOSA-N
MW443.59 g/mol
LogP4.40
Rot. Bonds7

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

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylcyclobutyl)oxy-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162651951) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylcyclobutyl)oxy-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylcyclobutyl)oxy-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162651951
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylcyclobutyl)oxy-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCC1(C)CC(Oc2nc(N3CCC[C@@H](CC(=O)O)C3)ccc2C(=O)NC2CCCCC2)C1
InChIInChI=1S/C25H37N3O4/c1-25(2)14-19(15-25)32-24-20(23(31)26-18-8-4-3-5-9-18)10-11-21(27-24)28-12-6-7-17(16-28)13-22(29)30/h10-11,17-19H,3-9,12-16H2,1-2H3,(H,26,31)(H,29,30)/t17-/m0/s1
InChIKeyCFKJCZKABFJIBO-KRWDZBQOSA-N
XLogP4.40
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
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-(3,3-dimethylcyclobutyl)oxy-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylcyclobutyl)oxy-2-pyridinyl]piperidin-3-yl]acetic acid (CID 162651951) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylcyclobutyl)oxy-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylcyclobutyl)oxy-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylcyclobutyl)oxy-2-pyridinyl]piperidin-3-yl]acetic acid is CC1(C)CC(Oc2nc(N3CCC[C@@H](CC(=O)O)C3)ccc2C(=O)NC2CCCCC2)C1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylcyclobutyl)oxy-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is CFKJCZKABFJIBO-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-25(2)14-19(15-25)32-24-20(23(31)26-18-8-4-3-5-9-18)10-11-21(27-24)28-12-6-7-17(16-28)13-22(29)30/h10-11,17-19H,3-9,12-16H2,1-2H3,(H,26,31)(H,29,30)/t17-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylcyclobutyl)oxy-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylcyclobutyl)oxy-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 443.59 g/mol, XLogP of 4.40, 7 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-(3,3-dimethylcyclobutyl)oxy-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162651951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).