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

C24H35N3O5 — CID 162660861

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(oxan-4-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OC3CCOCC3)n2)C1
InChIInChI=1S/C24H35N3O5/c28-22(29)15-17-5-4-12-27(16-17)21-9-8-20(23(30)25-18-6-2-1-3-7-18)24(26-21)32-19-10-13-31-14-11-19/h8-9,17-19H,1-7,10-16H2,(H,25,30)(H,28,29)/t17-/m0/s1
InChIKeyDRYXGUPRDSFTLE-KRWDZBQOSA-N
MW445.56 g/mol
LogP3.39
Rot. Bonds7

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

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(oxan-4-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162660861) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(oxan-4-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(oxan-4-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162660861
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(oxan-4-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OC3CCOCC3)n2)C1
InChIInChI=1S/C24H35N3O5/c28-22(29)15-17-5-4-12-27(16-17)21-9-8-20(23(30)25-18-6-2-1-3-7-18)24(26-21)32-19-10-13-31-14-11-19/h8-9,17-19H,1-7,10-16H2,(H,25,30)(H,28,29)/t17-/m0/s1
InChIKeyDRYXGUPRDSFTLE-KRWDZBQOSA-N
XLogP3.39
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(oxan-4-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(oxan-4-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid (CID 162660861) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(oxan-4-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(oxan-4-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(oxan-4-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid is O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OC3CCOCC3)n2)C1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(oxan-4-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is DRYXGUPRDSFTLE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H35N3O5/c28-22(29)15-17-5-4-12-27(16-17)21-9-8-20(23(30)25-18-6-2-1-3-7-18)24(26-21)32-19-10-13-31-14-11-19/h8-9,17-19H,1-7,10-16H2,(H,25,30)(H,28,29)/t17-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(oxan-4-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(oxan-4-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 445.56 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(oxan-4-yloxy)-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162660861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).