N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-1,3-benzodioxole-5-carboxamide

C31H35N3O7 — CID 164758575

About N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 164758575) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 164758575
• Molecular Formula: C31H35N3O7
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.25
• IUPAC Name: N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1-c1cc(OCCOC2CCCCO2)nc(N2CCOCC2)c1
• InChI: InChI=1S/C31H35N3O7/c1-21-5-7-24(32-31(35)22-6-8-26-27(16-22)41-20-40-26)19-25(21)23-17-28(34-9-12-36-13-10-34)33-29(18-23)37-14-15-39-30-4-2-3-11-38-30/h5-8,16-19,30H,2-4,9-15,20H2,1H3,(H,32,35)
• InChIKey: VEPWPTYKRNJVQF-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 100.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 164758575) is N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1-c1cc(OCCOC2CCCCO2)nc(N2CCOCC2)c1.

What is the InChIKey of N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is VEPWPTYKRNJVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O7/c1-21-5-7-24(32-31(35)22-6-8-26-27(16-22)41-20-40-26)19-25(21)23-17-28(34-9-12-36-13-10-34)33-29(18-23)37-14-15-39-30-4-2-3-11-38-30/h5-8,16-19,30H,2-4,9-15,20H2,1H3,(H,32,35).

What are the key properties of N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-1,3-benzodioxole-5-carboxamide?

N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 164758575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).