2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid

C27H30N4O5 — CID 156541353

IUPAC2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)Cc3ccc(CC(=O)O)cc3)n2)C1
InChIInChI=1S/C27H30N4O5/c1-2-35-22-7-3-4-8-23(22)36-21-6-5-13-31(18-21)25-17-28-16-24(29-25)30-26(32)14-19-9-11-20(12-10-19)15-27(33)34/h3-4,7-12,16-17,21H,2,5-6,13-15,18H2,1H3,(H,33,34)(H,29,30,32)/t21-/m1/s1
InChIKeyYWFOGCSHZJPBKR-OAQYLSRUSA-N
MW490.56 g/mol
LogP3.73
Rot. Bonds10

About 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid

2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid (PubChem CID 156541353) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid
PubChem CID156541353
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)Cc3ccc(CC(=O)O)cc3)n2)C1
InChIInChI=1S/C27H30N4O5/c1-2-35-22-7-3-4-8-23(22)36-21-6-5-13-31(18-21)25-17-28-16-24(29-25)30-26(32)14-19-9-11-20(12-10-19)15-27(33)34/h3-4,7-12,16-17,21H,2,5-6,13-15,18H2,1H3,(H,33,34)(H,29,30,32)/t21-/m1/s1
InChIKeyYWFOGCSHZJPBKR-OAQYLSRUSA-N
XLogP3.73
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid with MolForge

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Related Compounds

4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid
CID 156541501
2-[4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethoxy]phenyl]acetic acid
CID 156541428
4-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid
CID 156541437
3-[4-[2-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid
CID 156541214
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]acetamide
CID 156541629
1-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 175808002
N-[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 170442147
2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid
CID 156541338
4-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 156541147
N-[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-2-methyl-2-phenylpropanamide
CID 156541554
4-[3-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxopropyl]-2-methylbenzoic acid
CID 156541358
methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate
CID 156901651

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid (CID 156541353) is 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid is CCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)Cc3ccc(CC(=O)O)cc3)n2)C1.
What is the InChIKey of 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid?
The InChIKey is YWFOGCSHZJPBKR-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-2-35-22-7-3-4-8-23(22)36-21-6-5-13-31(18-21)25-17-28-16-24(29-25)30-26(32)14-19-9-11-20(12-10-19)15-27(33)34/h3-4,7-12,16-17,21H,2,5-6,13-15,18H2,1H3,(H,33,34)(H,29,30,32)/t21-/m1/s1.
What are the key properties of 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid?
2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid has a molecular weight of 490.56 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid is sourced from PubChem (CID 156541353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).