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

C27H35N3O5 — CID 162650084

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

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162650084) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
• PubChem CID: 162650084
• Molecular Formula: C27H35N3O5
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.26
• IUPAC Name: 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
• SMILES: COc1cccc(COc2nc(N3CCC[C@@H](CC(=O)O)C3)ccc2C(=O)NC2CCCCC2)c1
• InChI: InChI=1S/C27H35N3O5/c1-34-22-11-5-7-20(15-22)18-35-27-23(26(33)28-21-9-3-2-4-10-21)12-13-24(29-27)30-14-6-8-19(17-30)16-25(31)32/h5,7,11-13,15,19,21H,2-4,6,8-10,14,16-18H2,1H3,(H,28,33)(H,31,32)/t19-/m0/s1
• InChIKey: RUQSOBLJQIJMIT-IBGZPJMESA-N
• XLogP: 4.42
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid (CID 162650084) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid is COc1cccc(COc2nc(N3CCC[C@@H](CC(=O)O)C3)ccc2C(=O)NC2CCCCC2)c1.

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

The InChIKey is RUQSOBLJQIJMIT-IBGZPJMESA-N. The full InChI is InChI=1S/C27H35N3O5/c1-34-22-11-5-7-20(15-22)18-35-27-23(26(33)28-21-9-3-2-4-10-21)12-13-24(29-27)30-14-6-8-19(17-30)16-25(31)32/h5,7,11-13,15,19,21H,2-4,6,8-10,14,16-18H2,1H3,(H,28,33)(H,31,32)/t19-/m0/s1.

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

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 481.59 g/mol, XLogP of 4.42, 9 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-[(3-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162650084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).