N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide

C33H33N5O2 — CID 67106443

About N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide

N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide (PubChem CID 67106443) has the molecular formula C33H33N5O2 and a molecular weight of 531.66 g/mol. Its IUPAC name is N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide
• PubChem CID: 67106443
• Molecular Formula: C33H33N5O2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.26
• IUPAC Name: N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide
• SMILES: Cc1cc(C)nc(CNCCNc2ccc(NC(=O)C(=O)c3c(-c4ccccc4)c(C)c4ccccn34)cc2)c1
• InChI: InChI=1S/C33H33N5O2/c1-22-19-23(2)36-28(20-22)21-34-16-17-35-26-12-14-27(15-13-26)37-33(40)32(39)31-30(25-9-5-4-6-10-25)24(3)29-11-7-8-18-38(29)31/h4-15,18-20,34-35H,16-17,21H2,1-3H3,(H,37,40)
• InChIKey: DBTNYUVTTDKSCD-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 87.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide?

The IUPAC name of N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide (CID 67106443) is N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide.

What is the SMILES notation for N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide?

The canonical SMILES for N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide is Cc1cc(C)nc(CNCCNc2ccc(NC(=O)C(=O)c3c(-c4ccccc4)c(C)c4ccccn34)cc2)c1.

What is the InChIKey of N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide?

The InChIKey is DBTNYUVTTDKSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O2/c1-22-19-23(2)36-28(20-22)21-34-16-17-35-26-12-14-27(15-13-26)37-33(40)32(39)31-30(25-9-5-4-6-10-25)24(3)29-11-7-8-18-38(29)31/h4-15,18-20,34-35H,16-17,21H2,1-3H3,(H,37,40).

What are the key properties of N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide?

N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide has a molecular weight of 531.66 g/mol, XLogP of 5.95, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide is sourced from PubChem (CID 67106443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).