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

C25H26N4O5 — CID 156541338

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

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

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Related Compounds

N-[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-methoxybenzamide
CID 156541623
2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid
CID 156541353
N-[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-2-methyl-2-phenylpropanamide
CID 156541554
1-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 175808002
4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid
CID 156541501
4-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 156541147
4-[3-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxopropyl]-2-methylbenzoic acid
CID 156541358
4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 156541628
N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 156541466
2-[4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethoxy]phenyl]acetic acid
CID 156541428
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]acetamide
CID 156541629
4-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid
CID 156541437

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).