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2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid

C25H26N4O5 — CID 156541338

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)c3ccccc3C(=O)O)n2)C1
InChIInChI=1S/C25H26N4O5/c1-2-33-20-11-5-6-12-21(20)34-17-8-7-13-29(16-17)23-15-26-14-22(27-23)28-24(30)18-9-3-4-10-19(18)25(31)32/h3-6,9-12,14-15,17H,2,7-8,13,16H2,1H3,(H,31,32)(H,27,28,30)/t17-/m1/s1
InChIKeyBVBHAAINNNOVDQ-QGZVFWFLSA-N
MW462.51 g/mol
LogP3.87
Rot. Bonds8

About 2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid

2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid (PubChem CID 156541338) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid
PubChem CID156541338
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)c3ccccc3C(=O)O)n2)C1
InChIInChI=1S/C25H26N4O5/c1-2-33-20-11-5-6-12-21(20)34-17-8-7-13-29(16-17)23-15-26-14-22(27-23)28-24(30)18-9-3-4-10-19(18)25(31)32/h3-6,9-12,14-15,17H,2,7-8,13,16H2,1H3,(H,31,32)(H,27,28,30)/t17-/m1/s1
InChIKeyBVBHAAINNNOVDQ-QGZVFWFLSA-N
XLogP3.87
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid (CID 156541338) is 2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid is CCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)c3ccccc3C(=O)O)n2)C1.
What is the InChIKey of 2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid?
The InChIKey is BVBHAAINNNOVDQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-2-33-20-11-5-6-12-21(20)34-17-8-7-13-29(16-17)23-15-26-14-22(27-23)28-24(30)18-9-3-4-10-19(18)25(31)32/h3-6,9-12,14-15,17H,2,7-8,13,16H2,1H3,(H,31,32)(H,27,28,30)/t17-/m1/s1.
What are the key properties of 2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid?
2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid has a molecular weight of 462.51 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 156541338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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