[2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]phenyl]-(1,3-dihydroisoindol-2-yl)methanone

C30H32N4O6 — CID 155268820

About [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]phenyl]-(1,3-dihydroisoindol-2-yl)methanone

[2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]phenyl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 155268820) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]phenyl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

• Compound Name: [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]phenyl]-(1,3-dihydroisoindol-2-yl)methanone
• PubChem CID: 155268820
• Molecular Formula: C30H32N4O6
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.23
• IUPAC Name: [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]phenyl]-(1,3-dihydroisoindol-2-yl)methanone
• SMILES: COCOc1cc(Nc2ccnn2Cc2ccc(OC)cc2)c(C(=O)N2Cc3ccccc3C2)c(OCOC)c1
• InChI: InChI=1S/C30H32N4O6/c1-36-19-39-25-14-26(32-28-12-13-31-34(28)16-21-8-10-24(38-3)11-9-21)29(27(15-25)40-20-37-2)30(35)33-17-22-6-4-5-7-23(22)18-33/h4-15,32H,16-20H2,1-3H3
• InChIKey: TVZHRWXBVBKCMX-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 96.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]phenyl]-(1,3-dihydroisoindol-2-yl)methanone?

The IUPAC name of [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]phenyl]-(1,3-dihydroisoindol-2-yl)methanone (CID 155268820) is [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]phenyl]-(1,3-dihydroisoindol-2-yl)methanone.

What is the SMILES notation for [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]phenyl]-(1,3-dihydroisoindol-2-yl)methanone?

The canonical SMILES for [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]phenyl]-(1,3-dihydroisoindol-2-yl)methanone is COCOc1cc(Nc2ccnn2Cc2ccc(OC)cc2)c(C(=O)N2Cc3ccccc3C2)c(OCOC)c1.

What is the InChIKey of [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]phenyl]-(1,3-dihydroisoindol-2-yl)methanone?

The InChIKey is TVZHRWXBVBKCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O6/c1-36-19-39-25-14-26(32-28-12-13-31-34(28)16-21-8-10-24(38-3)11-9-21)29(27(15-25)40-20-37-2)30(35)33-17-22-6-4-5-7-23(22)18-33/h4-15,32H,16-20H2,1-3H3.

What are the key properties of [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]phenyl]-(1,3-dihydroisoindol-2-yl)methanone?

[2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]phenyl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 544.61 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]phenyl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 155268820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).