2-[5-[4-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]piperidin-1-yl]tetrazol-2-yl]acetic acid

C26H33N9O5 — CID 156541426

About 2-[5-[4-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]piperidin-1-yl]tetrazol-2-yl]acetic acid

2-[5-[4-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]piperidin-1-yl]tetrazol-2-yl]acetic acid (PubChem CID 156541426) has the molecular formula C26H33N9O5 and a molecular weight of 551.61 g/mol. Its IUPAC name is 2-[5-[4-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]piperidin-1-yl]tetrazol-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[4-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]piperidin-1-yl]tetrazol-2-yl]acetic acid
• PubChem CID: 156541426
• Molecular Formula: C26H33N9O5
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.26
• IUPAC Name: 2-[5-[4-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]piperidin-1-yl]tetrazol-2-yl]acetic acid
• SMILES: CCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)C3CCN(c4nnn(CC(=O)O)n4)CC3)n2)C1
• InChI: InChI=1S/C26H33N9O5/c1-2-39-20-7-3-4-8-21(20)40-19-6-5-11-34(16-19)23-15-27-14-22(28-23)29-25(38)18-9-12-33(13-10-18)26-30-32-35(31-26)17-24(36)37/h3-4,7-8,14-15,18-19H,2,5-6,9-13,16-17H2,1H3,(H,36,37)(H,28,29,38)/t19-/m1/s1
• InChIKey: XLQDEIADDBBICH-LJQANCHMSA-N
• XLogP: 1.85
• TPSA: 160.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]piperidin-1-yl]tetrazol-2-yl]acetic acid?

The IUPAC name of 2-[5-[4-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]piperidin-1-yl]tetrazol-2-yl]acetic acid (CID 156541426) is 2-[5-[4-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]piperidin-1-yl]tetrazol-2-yl]acetic acid.

What is the SMILES notation for 2-[5-[4-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]piperidin-1-yl]tetrazol-2-yl]acetic acid?

The canonical SMILES for 2-[5-[4-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]piperidin-1-yl]tetrazol-2-yl]acetic acid is CCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)C3CCN(c4nnn(CC(=O)O)n4)CC3)n2)C1.

What is the InChIKey of 2-[5-[4-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]piperidin-1-yl]tetrazol-2-yl]acetic acid?

The InChIKey is XLQDEIADDBBICH-LJQANCHMSA-N. The full InChI is InChI=1S/C26H33N9O5/c1-2-39-20-7-3-4-8-21(20)40-19-6-5-11-34(16-19)23-15-27-14-22(28-23)29-25(38)18-9-12-33(13-10-18)26-30-32-35(31-26)17-24(36)37/h3-4,7-8,14-15,18-19H,2,5-6,9-13,16-17H2,1H3,(H,36,37)(H,28,29,38)/t19-/m1/s1.

What are the key properties of 2-[5-[4-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]piperidin-1-yl]tetrazol-2-yl]acetic acid?

2-[5-[4-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]piperidin-1-yl]tetrazol-2-yl]acetic acid has a molecular weight of 551.61 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]piperidin-1-yl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 156541426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).