N-[3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]propyl]oxirane-2-carboxamide

C37H37ClN4O6 — CID 155367794

About N-[3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]propyl]oxirane-2-carboxamide

N-[3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]propyl]oxirane-2-carboxamide (PubChem CID 155367794) has the molecular formula C37H37ClN4O6 and a molecular weight of 669.18 g/mol. Its IUPAC name is N-[3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]propyl]oxirane-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]propyl]oxirane-2-carboxamide
• PubChem CID: 155367794
• Molecular Formula: C37H37ClN4O6
• Molecular Weight: 669.18 g/mol
• Exact Mass: 668.24
• IUPAC Name: N-[3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]propyl]oxirane-2-carboxamide
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(C)CCCNC(=O)C3CO3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C37H37ClN4O6/c1-24-28(5-3-6-30(24)27-7-8-32-35(15-27)45-12-11-44-32)22-47-34-16-33(46-21-26-13-25(17-39)18-40-19-26)29(14-31(34)38)20-42(2)10-4-9-41-37(43)36-23-48-36/h3,5-8,13-16,18-19,36H,4,9-12,20-23H2,1-2H3,(H,41,43)
• InChIKey: SNOOADXIIQXDBL-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 118.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.18
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]propyl]oxirane-2-carboxamide?

The IUPAC name of N-[3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]propyl]oxirane-2-carboxamide (CID 155367794) is N-[3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]propyl]oxirane-2-carboxamide.

What is the SMILES notation for N-[3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]propyl]oxirane-2-carboxamide?

The canonical SMILES for N-[3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]propyl]oxirane-2-carboxamide is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(C)CCCNC(=O)C3CO3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]propyl]oxirane-2-carboxamide?

The InChIKey is SNOOADXIIQXDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClN4O6/c1-24-28(5-3-6-30(24)27-7-8-32-35(15-27)45-12-11-44-32)22-47-34-16-33(46-21-26-13-25(17-39)18-40-19-26)29(14-31(34)38)20-42(2)10-4-9-41-37(43)36-23-48-36/h3,5-8,13-16,18-19,36H,4,9-12,20-23H2,1-2H3,(H,41,43).

What are the key properties of N-[3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]propyl]oxirane-2-carboxamide?

N-[3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]propyl]oxirane-2-carboxamide has a molecular weight of 669.18 g/mol, XLogP of 5.85, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]propyl]oxirane-2-carboxamide is sourced from PubChem (CID 155367794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).