ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate

C32H41F3N8O4 — CID 68934687

About ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate

ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate (PubChem CID 68934687) has the molecular formula C32H41F3N8O4 and a molecular weight of 658.73 g/mol. Its IUPAC name is ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
• PubChem CID: 68934687
• Molecular Formula: C32H41F3N8O4
• Molecular Weight: 658.73 g/mol
• Exact Mass: 658.32
• IUPAC Name: ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
• SMILES: CCOC(=O)c1c2c(nn1CCCNC(=O)OC(C)(C)C)-c1nc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)ncc1CC2
• InChI: InChI=1S/C32H41F3N8O4/c1-6-46-28(44)27-22-10-8-20-19-37-29(39-25(20)26(22)40-43(27)13-7-12-36-30(45)47-31(2,3)4)38-21-9-11-24(23(18-21)32(33,34)35)42-16-14-41(5)15-17-42/h9,11,18-19H,6-8,10,12-17H2,1-5H3,(H,36,45)(H,37,38,39)
• InChIKey: VNTZDQPTBYFMRO-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.73
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate?

The IUPAC name of ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate (CID 68934687) is ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate.

What is the SMILES notation for ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate?

The canonical SMILES for ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate is CCOC(=O)c1c2c(nn1CCCNC(=O)OC(C)(C)C)-c1nc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)ncc1CC2.

What is the InChIKey of ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate?

The InChIKey is VNTZDQPTBYFMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F3N8O4/c1-6-46-28(44)27-22-10-8-20-19-37-29(39-25(20)26(22)40-43(27)13-7-12-36-30(45)47-31(2,3)4)38-21-9-11-24(23(18-21)32(33,34)35)42-16-14-41(5)15-17-42/h9,11,18-19H,6-8,10,12-17H2,1-5H3,(H,36,45)(H,37,38,39).

What are the key properties of ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate?

ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate has a molecular weight of 658.73 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate is sourced from PubChem (CID 68934687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).