2-[[(3E,5E)-6-[4-[[1-[4-[1-[(E)-3-[4-[4-(1-methoxypropan-2-ylideneamino)-3-methylphenyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]hepta-3,5-dien-3-yl]amino]-5-oxopentanamide

C55H76N8O4 — CID 177355221

About 2-[[(3E,5E)-6-[4-[[1-[4-[1-[(E)-3-[4-[4-(1-methoxypropan-2-ylideneamino)-3-methylphenyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]hepta-3,5-dien-3-yl]amino]-5-oxopentanamide

2-[[(3E,5E)-6-[4-[[1-[4-[1-[(E)-3-[4-[4-(1-methoxypropan-2-ylideneamino)-3-methylphenyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]hepta-3,5-dien-3-yl]amino]-5-oxopentanamide (PubChem CID 177355221) has the molecular formula C55H76N8O4 and a molecular weight of 913.26 g/mol. Its IUPAC name is 2-[[(3E,5E)-6-[4-[[1-[4-[1-[(E)-3-[4-[4-(1-methoxypropan-2-ylideneamino)-3-methylphenyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]hepta-3,5-dien-3-yl]amino]-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[[(3E,5E)-6-[4-[[1-[4-[1-[(E)-3-[4-[4-(1-methoxypropan-2-ylideneamino)-3-methylphenyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]hepta-3,5-dien-3-yl]amino]-5-oxopentanamide
• PubChem CID: 177355221
• Molecular Formula: C55H76N8O4
• Molecular Weight: 913.26 g/mol
• Exact Mass: 912.60
• IUPAC Name: 2-[[(3E,5E)-6-[4-[[1-[4-[1-[(E)-3-[4-[4-(1-methoxypropan-2-ylideneamino)-3-methylphenyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]hepta-3,5-dien-3-yl]amino]-5-oxopentanamide
• SMILES: CC/C(=C\C=C(/C)N1CCN(CC2CCN(C(=O)c3ccc(C4CCN(C/C(C)=C/c5c(-c6ccc(/N=C(\C)COC)c(C)c6)ccnc5C)CC4)cc3)CC2)CC1)NC(CCC=O)C(N)=O
• InChI: InChI=1S/C55H76N8O4/c1-8-49(59-53(54(56)65)10-9-33-64)17-11-42(5)62-31-29-61(30-32-62)37-44-20-27-63(28-21-44)55(66)47-14-12-45(13-15-47)46-22-25-60(26-23-46)36-39(2)34-51-43(6)57-24-19-50(51)48-16-18-52(40(3)35-48)58-41(4)38-67-7/h11-19,24,33-35,44,46,53,59H,8-10,20-23,25-32,36-38H2,1-7H3,(H2,56,65)/b39-34+,42-11+,49-17+,58-41+
• InChIKey: PXWWUZUDFKEXIP-MIAGAYEHSA-N
• XLogP: 8.48
• TPSA: 136.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.26
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3E,5E)-6-[4-[[1-[4-[1-[(E)-3-[4-[4-(1-methoxypropan-2-ylideneamino)-3-methylphenyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]hepta-3,5-dien-3-yl]amino]-5-oxopentanamide?

The IUPAC name of 2-[[(3E,5E)-6-[4-[[1-[4-[1-[(E)-3-[4-[4-(1-methoxypropan-2-ylideneamino)-3-methylphenyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]hepta-3,5-dien-3-yl]amino]-5-oxopentanamide (CID 177355221) is 2-[[(3E,5E)-6-[4-[[1-[4-[1-[(E)-3-[4-[4-(1-methoxypropan-2-ylideneamino)-3-methylphenyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]hepta-3,5-dien-3-yl]amino]-5-oxopentanamide.

What is the SMILES notation for 2-[[(3E,5E)-6-[4-[[1-[4-[1-[(E)-3-[4-[4-(1-methoxypropan-2-ylideneamino)-3-methylphenyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]hepta-3,5-dien-3-yl]amino]-5-oxopentanamide?

The canonical SMILES for 2-[[(3E,5E)-6-[4-[[1-[4-[1-[(E)-3-[4-[4-(1-methoxypropan-2-ylideneamino)-3-methylphenyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]hepta-3,5-dien-3-yl]amino]-5-oxopentanamide is CC/C(=C\C=C(/C)N1CCN(CC2CCN(C(=O)c3ccc(C4CCN(C/C(C)=C/c5c(-c6ccc(/N=C(\C)COC)c(C)c6)ccnc5C)CC4)cc3)CC2)CC1)NC(CCC=O)C(N)=O.

What is the InChIKey of 2-[[(3E,5E)-6-[4-[[1-[4-[1-[(E)-3-[4-[4-(1-methoxypropan-2-ylideneamino)-3-methylphenyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]hepta-3,5-dien-3-yl]amino]-5-oxopentanamide?

The InChIKey is PXWWUZUDFKEXIP-MIAGAYEHSA-N. The full InChI is InChI=1S/C55H76N8O4/c1-8-49(59-53(54(56)65)10-9-33-64)17-11-42(5)62-31-29-61(30-32-62)37-44-20-27-63(28-21-44)55(66)47-14-12-45(13-15-47)46-22-25-60(26-23-46)36-39(2)34-51-43(6)57-24-19-50(51)48-16-18-52(40(3)35-48)58-41(4)38-67-7/h11-19,24,33-35,44,46,53,59H,8-10,20-23,25-32,36-38H2,1-7H3,(H2,56,65)/b39-34+,42-11+,49-17+,58-41+.

What are the key properties of 2-[[(3E,5E)-6-[4-[[1-[4-[1-[(E)-3-[4-[4-(1-methoxypropan-2-ylideneamino)-3-methylphenyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]hepta-3,5-dien-3-yl]amino]-5-oxopentanamide?

2-[[(3E,5E)-6-[4-[[1-[4-[1-[(E)-3-[4-[4-(1-methoxypropan-2-ylideneamino)-3-methylphenyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]hepta-3,5-dien-3-yl]amino]-5-oxopentanamide has a molecular weight of 913.26 g/mol, XLogP of 8.48, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3E,5E)-6-[4-[[1-[4-[1-[(E)-3-[4-[4-(1-methoxypropan-2-ylideneamino)-3-methylphenyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]hepta-3,5-dien-3-yl]amino]-5-oxopentanamide is sourced from PubChem (CID 177355221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).