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

C24H35N3O4 — CID 162653904

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(1-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCC(Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1)C1CC1
InChIInChI=1S/C24H35N3O4/c1-16(18-9-10-18)31-24-20(23(30)25-19-7-3-2-4-8-19)11-12-21(26-24)27-13-5-6-17(15-27)14-22(28)29/h11-12,16-19H,2-10,13-15H2,1H3,(H,25,30)(H,28,29)/t16?,17-/m0/s1
InChIKeyZYVWCYOJLASZQM-DJNXLDHESA-N
MW429.56 g/mol
LogP4.01
Rot. Bonds8

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

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(1-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162653904) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(1-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(1-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162653904
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(1-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCC(Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1)C1CC1
InChIInChI=1S/C24H35N3O4/c1-16(18-9-10-18)31-24-20(23(30)25-19-7-3-2-4-8-19)11-12-21(26-24)27-13-5-6-17(15-27)14-22(28)29/h11-12,16-19H,2-10,13-15H2,1H3,(H,25,30)(H,28,29)/t16?,17-/m0/s1
InChIKeyZYVWCYOJLASZQM-DJNXLDHESA-N
XLogP4.01
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
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-[5-(cyclohexylcarbamoyl)-6-(1-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(1-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid (CID 162653904) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(1-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(1-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(1-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid is CC(Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1)C1CC1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(1-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is ZYVWCYOJLASZQM-DJNXLDHESA-N. The full InChI is InChI=1S/C24H35N3O4/c1-16(18-9-10-18)31-24-20(23(30)25-19-7-3-2-4-8-19)11-12-21(26-24)27-13-5-6-17(15-27)14-22(28)29/h11-12,16-19H,2-10,13-15H2,1H3,(H,25,30)(H,28,29)/t16?,17-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(1-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(1-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 429.56 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-[5-(cyclohexylcarbamoyl)-6-(1-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162653904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).