N-[(3-methoxy-2-pyridinyl)methyl]-2-[2-[2-[3-[2-(1,3-oxazol-2-yl)ethyl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide

C29H31N7O6 — CID 171615228

About N-[(3-methoxy-2-pyridinyl)methyl]-2-[2-[2-[3-[2-(1,3-oxazol-2-yl)ethyl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide

N-[(3-methoxy-2-pyridinyl)methyl]-2-[2-[2-[3-[2-(1,3-oxazol-2-yl)ethyl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 171615228) has the molecular formula C29H31N7O6 and a molecular weight of 573.61 g/mol. Its IUPAC name is N-[(3-methoxy-2-pyridinyl)methyl]-2-[2-[2-[3-[2-(1,3-oxazol-2-yl)ethyl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3-methoxy-2-pyridinyl)methyl]-2-[2-[2-[3-[2-(1,3-oxazol-2-yl)ethyl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 171615228
• Molecular Formula: C29H31N7O6
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.23
• IUPAC Name: N-[(3-methoxy-2-pyridinyl)methyl]-2-[2-[2-[3-[2-(1,3-oxazol-2-yl)ethyl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide
• SMILES: COc1cccnc1CNC(=O)c1coc(CCNCCc2nc3cc4c(cc3n2CCc2ncco2)OCCO4)n1
• InChI: InChI=1S/C29H31N7O6/c1-38-23-3-2-7-31-20(23)17-33-29(37)21-18-42-28(35-21)5-9-30-8-4-26-34-19-15-24-25(40-14-13-39-24)16-22(19)36(26)11-6-27-32-10-12-41-27/h2-3,7,10,12,15-16,18,30H,4-6,8-9,11,13-14,17H2,1H3,(H,33,37)
• InChIKey: KVZKUNPZLOKORW-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 151.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-2-pyridinyl)methyl]-2-[2-[2-[3-[2-(1,3-oxazol-2-yl)ethyl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[(3-methoxy-2-pyridinyl)methyl]-2-[2-[2-[3-[2-(1,3-oxazol-2-yl)ethyl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide (CID 171615228) is N-[(3-methoxy-2-pyridinyl)methyl]-2-[2-[2-[3-[2-(1,3-oxazol-2-yl)ethyl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[(3-methoxy-2-pyridinyl)methyl]-2-[2-[2-[3-[2-(1,3-oxazol-2-yl)ethyl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[(3-methoxy-2-pyridinyl)methyl]-2-[2-[2-[3-[2-(1,3-oxazol-2-yl)ethyl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide is COc1cccnc1CNC(=O)c1coc(CCNCCc2nc3cc4c(cc3n2CCc2ncco2)OCCO4)n1.

What is the InChIKey of N-[(3-methoxy-2-pyridinyl)methyl]-2-[2-[2-[3-[2-(1,3-oxazol-2-yl)ethyl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

The InChIKey is KVZKUNPZLOKORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O6/c1-38-23-3-2-7-31-20(23)17-33-29(37)21-18-42-28(35-21)5-9-30-8-4-26-34-19-15-24-25(40-14-13-39-24)16-22(19)36(26)11-6-27-32-10-12-41-27/h2-3,7,10,12,15-16,18,30H,4-6,8-9,11,13-14,17H2,1H3,(H,33,37).

What are the key properties of N-[(3-methoxy-2-pyridinyl)methyl]-2-[2-[2-[3-[2-(1,3-oxazol-2-yl)ethyl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

N-[(3-methoxy-2-pyridinyl)methyl]-2-[2-[2-[3-[2-(1,3-oxazol-2-yl)ethyl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 573.61 g/mol, XLogP of 2.73, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxy-2-pyridinyl)methyl]-2-[2-[2-[3-[2-(1,3-oxazol-2-yl)ethyl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 171615228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).