[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-pyridinyl] N-[2-(2,3-dimethylphenyl)-4,6-dimethoxyphenyl]carbamate

C38H47N5O7 — CID 90864547

About [2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-pyridinyl] N-[2-(2,3-dimethylphenyl)-4,6-dimethoxyphenyl]carbamate

[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-pyridinyl] N-[2-(2,3-dimethylphenyl)-4,6-dimethoxyphenyl]carbamate (PubChem CID 90864547) has the molecular formula C38H47N5O7 and a molecular weight of 685.82 g/mol. Its IUPAC name is [2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-pyridinyl] N-[2-(2,3-dimethylphenyl)-4,6-dimethoxyphenyl]carbamate.

Molecular Properties

• Compound Name: [2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-pyridinyl] N-[2-(2,3-dimethylphenyl)-4,6-dimethoxyphenyl]carbamate
• PubChem CID: 90864547
• Molecular Formula: C38H47N5O7
• Molecular Weight: 685.82 g/mol
• Exact Mass: 685.35
• IUPAC Name: [2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-pyridinyl] N-[2-(2,3-dimethylphenyl)-4,6-dimethoxyphenyl]carbamate
• SMILES: COc1cc(OC)c(NC(=O)Oc2ccnc(Nc3cc(OC)c(OCCCN4CCN(C)CC4)c(OC)c3)c2)c(-c2cccc(C)c2C)c1
• InChI: InChI=1S/C38H47N5O7/c1-25-10-8-11-30(26(25)2)31-22-29(45-4)23-32(46-5)36(31)41-38(44)50-28-12-13-39-35(24-28)40-27-20-33(47-6)37(34(21-27)48-7)49-19-9-14-43-17-15-42(3)16-18-43/h8,10-13,20-24H,9,14-19H2,1-7H3,(H,39,40)(H,41,44)
• InChIKey: SLVADPBAUZPWBM-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 115.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.82
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
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 [2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-pyridinyl] N-[2-(2,3-dimethylphenyl)-4,6-dimethoxyphenyl]carbamate?

The IUPAC name of [2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-pyridinyl] N-[2-(2,3-dimethylphenyl)-4,6-dimethoxyphenyl]carbamate (CID 90864547) is [2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-pyridinyl] N-[2-(2,3-dimethylphenyl)-4,6-dimethoxyphenyl]carbamate.

What is the SMILES notation for [2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-pyridinyl] N-[2-(2,3-dimethylphenyl)-4,6-dimethoxyphenyl]carbamate?

The canonical SMILES for [2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-pyridinyl] N-[2-(2,3-dimethylphenyl)-4,6-dimethoxyphenyl]carbamate is COc1cc(OC)c(NC(=O)Oc2ccnc(Nc3cc(OC)c(OCCCN4CCN(C)CC4)c(OC)c3)c2)c(-c2cccc(C)c2C)c1.

What is the InChIKey of [2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-pyridinyl] N-[2-(2,3-dimethylphenyl)-4,6-dimethoxyphenyl]carbamate?

The InChIKey is SLVADPBAUZPWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O7/c1-25-10-8-11-30(26(25)2)31-22-29(45-4)23-32(46-5)36(31)41-38(44)50-28-12-13-39-35(24-28)40-27-20-33(47-6)37(34(21-27)48-7)49-19-9-14-43-17-15-42(3)16-18-43/h8,10-13,20-24H,9,14-19H2,1-7H3,(H,39,40)(H,41,44).

What are the key properties of [2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-pyridinyl] N-[2-(2,3-dimethylphenyl)-4,6-dimethoxyphenyl]carbamate?

[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-pyridinyl] N-[2-(2,3-dimethylphenyl)-4,6-dimethoxyphenyl]carbamate has a molecular weight of 685.82 g/mol, XLogP of 6.77, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-pyridinyl] N-[2-(2,3-dimethylphenyl)-4,6-dimethoxyphenyl]carbamate is sourced from PubChem (CID 90864547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).