N-[3-[2-[(E)-3-[4-[3-(2-cyanophenyl)-4-[(E)-3-[4-[3-(2-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide

C63H61N5O8 — CID 170242694

About N-[3-[2-[(E)-3-[4-[3-(2-cyanophenyl)-4-[(E)-3-[4-[3-(2-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide

N-[3-[2-[(E)-3-[4-[3-(2-cyanophenyl)-4-[(E)-3-[4-[3-(2-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide (PubChem CID 170242694) has the molecular formula C63H61N5O8 and a molecular weight of 1016.21 g/mol. Its IUPAC name is N-[3-[2-[(E)-3-[4-[3-(2-cyanophenyl)-4-[(E)-3-[4-[3-(2-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[2-[(E)-3-[4-[3-(2-cyanophenyl)-4-[(E)-3-[4-[3-(2-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide
• PubChem CID: 170242694
• Molecular Formula: C63H61N5O8
• Molecular Weight: 1016.21 g/mol
• Exact Mass: 1015.45
• IUPAC Name: N-[3-[2-[(E)-3-[4-[3-(2-cyanophenyl)-4-[(E)-3-[4-[3-(2-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide
• SMILES: C=CC(=O)N1CCC(Oc2ccc(/C=C/C(=O)N3CCC(Oc4ccc(/C=C/C(=O)N5CCC(Oc6cccc(-c7ccccc7O)c6)CC5)c(-c5ccccc5C#N)c4)CC3)c(-c3cccc(NC(C)=O)c3)c2)CC1
• InChI: InChI=1S/C63H61N5O8/c1-3-61(71)66-32-26-51(27-33-66)75-54-22-18-44(58(40-54)46-11-8-13-49(38-46)65-43(2)69)20-24-62(72)67-36-30-52(31-37-67)76-55-23-19-45(59(41-55)56-15-5-4-10-48(56)42-64)21-25-63(73)68-34-28-50(29-35-68)74-53-14-9-12-47(39-53)57-16-6-7-17-60(57)70/h3-25,38-41,50-52,70H,1,26-37H2,2H3,(H,65,69)/b24-20+,25-21+
• InChIKey: GZNYBRQVWKOUFM-CTWPWMDCSA-N
• XLogP: 10.95
• TPSA: 161.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.21
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(E)-3-[4-[3-(2-cyanophenyl)-4-[(E)-3-[4-[3-(2-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide?

The IUPAC name of N-[3-[2-[(E)-3-[4-[3-(2-cyanophenyl)-4-[(E)-3-[4-[3-(2-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide (CID 170242694) is N-[3-[2-[(E)-3-[4-[3-(2-cyanophenyl)-4-[(E)-3-[4-[3-(2-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide.

What is the SMILES notation for N-[3-[2-[(E)-3-[4-[3-(2-cyanophenyl)-4-[(E)-3-[4-[3-(2-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide?

The canonical SMILES for N-[3-[2-[(E)-3-[4-[3-(2-cyanophenyl)-4-[(E)-3-[4-[3-(2-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide is C=CC(=O)N1CCC(Oc2ccc(/C=C/C(=O)N3CCC(Oc4ccc(/C=C/C(=O)N5CCC(Oc6cccc(-c7ccccc7O)c6)CC5)c(-c5ccccc5C#N)c4)CC3)c(-c3cccc(NC(C)=O)c3)c2)CC1.

What is the InChIKey of N-[3-[2-[(E)-3-[4-[3-(2-cyanophenyl)-4-[(E)-3-[4-[3-(2-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide?

The InChIKey is GZNYBRQVWKOUFM-CTWPWMDCSA-N. The full InChI is InChI=1S/C63H61N5O8/c1-3-61(71)66-32-26-51(27-33-66)75-54-22-18-44(58(40-54)46-11-8-13-49(38-46)65-43(2)69)20-24-62(72)67-36-30-52(31-37-67)76-55-23-19-45(59(41-55)56-15-5-4-10-48(56)42-64)21-25-63(73)68-34-28-50(29-35-68)74-53-14-9-12-47(39-53)57-16-6-7-17-60(57)70/h3-25,38-41,50-52,70H,1,26-37H2,2H3,(H,65,69)/b24-20+,25-21+.

What are the key properties of N-[3-[2-[(E)-3-[4-[3-(2-cyanophenyl)-4-[(E)-3-[4-[3-(2-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide?

N-[3-[2-[(E)-3-[4-[3-(2-cyanophenyl)-4-[(E)-3-[4-[3-(2-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide has a molecular weight of 1016.21 g/mol, XLogP of 10.95, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(E)-3-[4-[3-(2-cyanophenyl)-4-[(E)-3-[4-[3-(2-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide is sourced from PubChem (CID 170242694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).