benzyl 2-[4-[(E)-3-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate

C38H40N4O5 — CID 164898745

About benzyl 2-[4-[(E)-3-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate

benzyl 2-[4-[(E)-3-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate (PubChem CID 164898745) has the molecular formula C38H40N4O5 and a molecular weight of 632.76 g/mol. Its IUPAC name is benzyl 2-[4-[(E)-3-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: benzyl 2-[4-[(E)-3-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate
• PubChem CID: 164898745
• Molecular Formula: C38H40N4O5
• Molecular Weight: 632.76 g/mol
• Exact Mass: 632.30
• IUPAC Name: benzyl 2-[4-[(E)-3-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate
• SMILES: CC(C)(C(=O)OCc1ccccc1)c1ccc(/C=C/C(=O)Nc2cncc(N3CCC[C@@H](Oc4ccccc4OC4CC4)C3)n2)cc1
• InChI: InChI=1S/C38H40N4O5/c1-38(2,37(44)45-26-28-9-4-3-5-10-28)29-17-14-27(15-18-29)16-21-36(43)41-34-23-39-24-35(40-34)42-22-8-11-31(25-42)47-33-13-7-6-12-32(33)46-30-19-20-30/h3-7,9-10,12-18,21,23-24,30-31H,8,11,19-20,22,25-26H2,1-2H3,(H,40,41,43)/b21-16+/t31-/m1/s1
• InChIKey: CNXLVGZEHQUJBV-PDAGBCKHSA-N
• XLogP: 6.74
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.76
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[(E)-3-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate?

The IUPAC name of benzyl 2-[4-[(E)-3-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate (CID 164898745) is benzyl 2-[4-[(E)-3-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate.

What is the SMILES notation for benzyl 2-[4-[(E)-3-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate?

The canonical SMILES for benzyl 2-[4-[(E)-3-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate is CC(C)(C(=O)OCc1ccccc1)c1ccc(/C=C/C(=O)Nc2cncc(N3CCC[C@@H](Oc4ccccc4OC4CC4)C3)n2)cc1.

What is the InChIKey of benzyl 2-[4-[(E)-3-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate?

The InChIKey is CNXLVGZEHQUJBV-PDAGBCKHSA-N. The full InChI is InChI=1S/C38H40N4O5/c1-38(2,37(44)45-26-28-9-4-3-5-10-28)29-17-14-27(15-18-29)16-21-36(43)41-34-23-39-24-35(40-34)42-22-8-11-31(25-42)47-33-13-7-6-12-32(33)46-30-19-20-30/h3-7,9-10,12-18,21,23-24,30-31H,8,11,19-20,22,25-26H2,1-2H3,(H,40,41,43)/b21-16+/t31-/m1/s1.

What are the key properties of benzyl 2-[4-[(E)-3-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate?

benzyl 2-[4-[(E)-3-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate has a molecular weight of 632.76 g/mol, XLogP of 6.74, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[4-[(E)-3-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 164898745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).