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

C24H35N3O4 — CID 162660053

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

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylcyclopropyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162660053) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylcyclopropyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylcyclopropyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
• PubChem CID: 162660053
• Molecular Formula: C24H35N3O4
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.26
• IUPAC Name: 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylcyclopropyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
• SMILES: CC1CC1COc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
• InChI: InChI=1S/C24H35N3O4/c1-16-12-18(16)15-31-24-20(23(30)25-19-7-3-2-4-8-19)9-10-21(26-24)27-11-5-6-17(14-27)13-22(28)29/h9-10,16-19H,2-8,11-15H2,1H3,(H,25,30)(H,28,29)/t16?,17-,18?/m0/s1
• InChIKey: FERYRRAUZKPHQY-ADKAHSJRSA-N
• XLogP: 3.87
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.56
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylcyclopropyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylcyclopropyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid (CID 162660053) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylcyclopropyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylcyclopropyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylcyclopropyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid is CC1CC1COc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.

What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylcyclopropyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid?

The InChIKey is FERYRRAUZKPHQY-ADKAHSJRSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-16-12-18(16)15-31-24-20(23(30)25-19-7-3-2-4-8-19)9-10-21(26-24)27-11-5-6-17(14-27)13-22(28)29/h9-10,16-19H,2-8,11-15H2,1H3,(H,25,30)(H,28,29)/t16?,17-,18?/m0/s1.

What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylcyclopropyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid?

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylcyclopropyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 429.56 g/mol, XLogP of 3.87, 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-[(2-methylcyclopropyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162660053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).