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

C27H30N4O6 — CID 156541428

IUPAC2-[4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethoxy]phenyl]acetic acid
SMILESCCOc1ccccc1OC1CCCN(c2cncc(NC(=O)COc3ccc(CC(=O)O)cc3)n2)C1
InChIInChI=1S/C27H30N4O6/c1-2-35-22-7-3-4-8-23(22)37-21-6-5-13-31(17-21)25-16-28-15-24(29-25)30-26(32)18-36-20-11-9-19(10-12-20)14-27(33)34/h3-4,7-12,15-16,21H,2,5-6,13-14,17-18H2,1H3,(H,33,34)(H,29,30,32)
InChIKeyBMQPXYWHKYSOHI-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.57
Rot. Bonds11

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

2-[4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethoxy]phenyl]acetic acid (PubChem CID 156541428) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-[4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethoxy]phenyl]acetic acid
PubChem CID156541428
Molecular FormulaC27H30N4O6
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name2-[4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethoxy]phenyl]acetic acid
SMILESCCOc1ccccc1OC1CCCN(c2cncc(NC(=O)COc3ccc(CC(=O)O)cc3)n2)C1
InChIInChI=1S/C27H30N4O6/c1-2-35-22-7-3-4-8-23(22)37-21-6-5-13-31(17-21)25-16-28-15-24(29-25)30-26(32)18-36-20-11-9-19(10-12-20)14-27(33)34/h3-4,7-12,15-16,21H,2,5-6,13-14,17-18H2,1H3,(H,33,34)(H,29,30,32)
InChIKeyBMQPXYWHKYSOHI-UHFFFAOYSA-N
XLogP3.57
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethoxy]phenyl]acetic acid (CID 156541428) is 2-[4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethoxy]phenyl]acetic acid is CCOc1ccccc1OC1CCCN(c2cncc(NC(=O)COc3ccc(CC(=O)O)cc3)n2)C1.
What is the InChIKey of 2-[4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethoxy]phenyl]acetic acid?
The InChIKey is BMQPXYWHKYSOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-2-35-22-7-3-4-8-23(22)37-21-6-5-13-31(17-21)25-16-28-15-24(29-25)30-26(32)18-36-20-11-9-19(10-12-20)14-27(33)34/h3-4,7-12,15-16,21H,2,5-6,13-14,17-18H2,1H3,(H,33,34)(H,29,30,32).
What are the key properties of 2-[4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethoxy]phenyl]acetic acid?
2-[4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethoxy]phenyl]acetic acid has a molecular weight of 506.56 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethoxy]phenyl]acetic acid is sourced from PubChem (CID 156541428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).