benzyl 4-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propyl]piperazine-1-carboxylate

C44H55N5O6 — CID 135167722

About benzyl 4-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propyl]piperazine-1-carboxylate

benzyl 4-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propyl]piperazine-1-carboxylate (PubChem CID 135167722) has the molecular formula C44H55N5O6 and a molecular weight of 749.95 g/mol. Its IUPAC name is benzyl 4-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propyl]piperazine-1-carboxylate
• PubChem CID: 135167722
• Molecular Formula: C44H55N5O6
• Molecular Weight: 749.95 g/mol
• Exact Mass: 749.42
• IUPAC Name: benzyl 4-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propyl]piperazine-1-carboxylate
• SMILES: CCN(c1cc(-c2ccc(OCCCN3CCN(C(=O)OCc4ccccc4)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C44H55N5O6/c1-5-49(37-16-24-53-25-17-37)41-28-36(27-39(33(41)4)42(50)45-29-40-31(2)26-32(3)46-43(40)51)35-12-14-38(15-13-35)54-23-9-18-47-19-21-48(22-20-47)44(52)55-30-34-10-7-6-8-11-34/h6-8,10-15,26-28,37H,5,9,16-25,29-30H2,1-4H3,(H,45,50)(H,46,51)
• InChIKey: BCDFINYVCYPVHA-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.95
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propyl]piperazine-1-carboxylate (CID 135167722) is benzyl 4-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propyl]piperazine-1-carboxylate is CCN(c1cc(-c2ccc(OCCCN3CCN(C(=O)OCc4ccccc4)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.

What is the InChIKey of benzyl 4-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propyl]piperazine-1-carboxylate?

The InChIKey is BCDFINYVCYPVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N5O6/c1-5-49(37-16-24-53-25-17-37)41-28-36(27-39(33(41)4)42(50)45-29-40-31(2)26-32(3)46-43(40)51)35-12-14-38(15-13-35)54-23-9-18-47-19-21-48(22-20-47)44(52)55-30-34-10-7-6-8-11-34/h6-8,10-15,26-28,37H,5,9,16-25,29-30H2,1-4H3,(H,45,50)(H,46,51).

What are the key properties of benzyl 4-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propyl]piperazine-1-carboxylate?

benzyl 4-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propyl]piperazine-1-carboxylate has a molecular weight of 749.95 g/mol, XLogP of 6.63, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 135167722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).