1-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethyl]-3-(2-methylsulfonylethyl)urea

C37H38N6O7S — CID 146602753

About 1-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethyl]-3-(2-methylsulfonylethyl)urea

1-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethyl]-3-(2-methylsulfonylethyl)urea (PubChem CID 146602753) has the molecular formula C37H38N6O7S and a molecular weight of 710.81 g/mol. Its IUPAC name is 1-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethyl]-3-(2-methylsulfonylethyl)urea.

Molecular Properties

• Compound Name: 1-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethyl]-3-(2-methylsulfonylethyl)urea
• PubChem CID: 146602753
• Molecular Formula: C37H38N6O7S
• Molecular Weight: 710.81 g/mol
• Exact Mass: 710.25
• IUPAC Name: 1-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethyl]-3-(2-methylsulfonylethyl)urea
• SMILES: Cc1cc(CNCCNC(=O)NCCS(C)(=O)=O)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C#N
• InChI: InChI=1S/C37H38N6O7S/c1-25-14-30(22-40-8-9-42-37(44)43-10-13-51(2,45)46)35(49-23-27-15-26(18-38)20-41-21-27)17-34(25)50-24-29-4-3-5-31(32(29)19-39)28-6-7-33-36(16-28)48-12-11-47-33/h3-7,14-17,20-21,40H,8-13,22-24H2,1-2H3,(H2,42,43,44)
• InChIKey: WWYINNUMEYPBRI-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 184.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.81
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethyl]-3-(2-methylsulfonylethyl)urea?

The IUPAC name of 1-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethyl]-3-(2-methylsulfonylethyl)urea (CID 146602753) is 1-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethyl]-3-(2-methylsulfonylethyl)urea.

What is the SMILES notation for 1-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethyl]-3-(2-methylsulfonylethyl)urea?

The canonical SMILES for 1-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethyl]-3-(2-methylsulfonylethyl)urea is Cc1cc(CNCCNC(=O)NCCS(C)(=O)=O)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C#N.

What is the InChIKey of 1-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethyl]-3-(2-methylsulfonylethyl)urea?

The InChIKey is WWYINNUMEYPBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N6O7S/c1-25-14-30(22-40-8-9-42-37(44)43-10-13-51(2,45)46)35(49-23-27-15-26(18-38)20-41-21-27)17-34(25)50-24-29-4-3-5-31(32(29)19-39)28-6-7-33-36(16-28)48-12-11-47-33/h3-7,14-17,20-21,40H,8-13,22-24H2,1-2H3,(H2,42,43,44).

What are the key properties of 1-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethyl]-3-(2-methylsulfonylethyl)urea?

1-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethyl]-3-(2-methylsulfonylethyl)urea has a molecular weight of 710.81 g/mol, XLogP of 4.16, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]ethyl]-3-(2-methylsulfonylethyl)urea is sourced from PubChem (CID 146602753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).