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

C29H34N4O6 — CID 156541437

IUPAC4-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)Cc3ccc(OCCCC(=O)O)cc3)n2)C1
InChIInChI=1S/C29H34N4O6/c1-2-37-24-8-3-4-9-25(24)39-23-7-5-15-33(20-23)27-19-30-18-26(31-27)32-28(34)17-21-11-13-22(14-12-21)38-16-6-10-29(35)36/h3-4,8-9,11-14,18-19,23H,2,5-7,10,15-17,20H2,1H3,(H,35,36)(H,31,32,34)/t23-/m1/s1
InChIKeyJNJLGGYABVTHAP-HSZRJFAPSA-N
MW534.61 g/mol
LogP4.35
Rot. Bonds13

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

4-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid (PubChem CID 156541437) has the molecular formula C29H34N4O6 and a molecular weight of 534.61 g/mol. Its IUPAC name is 4-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid
PubChem CID156541437
Molecular FormulaC29H34N4O6
Molecular Weight534.61 g/mol
Exact Mass534.25
IUPAC Name4-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)Cc3ccc(OCCCC(=O)O)cc3)n2)C1
InChIInChI=1S/C29H34N4O6/c1-2-37-24-8-3-4-9-25(24)39-23-7-5-15-33(20-23)27-19-30-18-26(31-27)32-28(34)17-21-11-13-22(14-12-21)38-16-6-10-29(35)36/h3-4,8-9,11-14,18-19,23H,2,5-7,10,15-17,20H2,1H3,(H,35,36)(H,31,32,34)/t23-/m1/s1
InChIKeyJNJLGGYABVTHAP-HSZRJFAPSA-N
XLogP4.35
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid (CID 156541437) is 4-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid is CCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)Cc3ccc(OCCCC(=O)O)cc3)n2)C1.
What is the InChIKey of 4-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid?
The InChIKey is JNJLGGYABVTHAP-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H34N4O6/c1-2-37-24-8-3-4-9-25(24)39-23-7-5-15-33(20-23)27-19-30-18-26(31-27)32-28(34)17-21-11-13-22(14-12-21)38-16-6-10-29(35)36/h3-4,8-9,11-14,18-19,23H,2,5-7,10,15-17,20H2,1H3,(H,35,36)(H,31,32,34)/t23-/m1/s1.
What are the key properties of 4-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid?
4-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid has a molecular weight of 534.61 g/mol, XLogP of 4.35, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid is sourced from PubChem (CID 156541437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).