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

C20H29N3O4 — CID 24945927

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C20H29N3O4/c1-27-20-16(19(26)21-15-7-3-2-4-8-15)9-10-17(22-20)23-11-5-6-14(13-23)12-18(24)25/h9-10,14-15H,2-8,11-13H2,1H3,(H,21,26)(H,24,25)/t14-/m0/s1
InChIKeyISUBFMQRGSCEHL-AWEZNQCLSA-N
MW375.47 g/mol
LogP2.84
Rot. Bonds6

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

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 24945927) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID24945927
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C20H29N3O4/c1-27-20-16(19(26)21-15-7-3-2-4-8-15)9-10-17(22-20)23-11-5-6-14(13-23)12-18(24)25/h9-10,14-15H,2-8,11-13H2,1H3,(H,21,26)(H,24,25)/t14-/m0/s1
InChIKeyISUBFMQRGSCEHL-AWEZNQCLSA-N
XLogP2.84
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.84
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-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid (CID 24945927) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid is COc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is ISUBFMQRGSCEHL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-27-20-16(19(26)21-15-7-3-2-4-8-15)9-10-17(22-20)23-11-5-6-14(13-23)12-18(24)25/h9-10,14-15H,2-8,11-13H2,1H3,(H,21,26)(H,24,25)/t14-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 375.47 g/mol, XLogP of 2.84, 6 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-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 24945927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).