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

C31H39F3N8O4 — CID 68937018

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

ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate (PubChem CID 68937018) has the molecular formula C31H39F3N8O4 and a molecular weight of 644.70 g/mol. Its IUPAC name is ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
• PubChem CID: 68937018
• Molecular Formula: C31H39F3N8O4
• Molecular Weight: 644.70 g/mol
• Exact Mass: 644.30
• IUPAC Name: ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
• SMILES: CCOC(=O)c1c2c(nn1CCNC(=O)OC(C)(C)C)-c1nc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)ncc1CC2
• InChI: InChI=1S/C31H39F3N8O4/c1-6-45-27(43)26-21-9-7-19-18-36-28(38-24(19)25(21)39-42(26)12-11-35-29(44)46-30(2,3)4)37-20-8-10-23(22(17-20)31(32,33)34)41-15-13-40(5)14-16-41/h8,10,17-18H,6-7,9,11-16H2,1-5H3,(H,35,44)(H,36,37,38)
• InChIKey: QNZWMXBASDLCDH-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.70
LogP ≤ 5	4.65
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'}

Frequently Asked Questions

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

The IUPAC name of ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate (CID 68937018) is ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate?

The canonical SMILES for ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate is CCOC(=O)c1c2c(nn1CCNC(=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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate?

The InChIKey is QNZWMXBASDLCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N8O4/c1-6-45-27(43)26-21-9-7-19-18-36-28(38-24(19)25(21)39-42(26)12-11-35-29(44)46-30(2,3)4)37-20-8-10-23(22(17-20)31(32,33)34)41-15-13-40(5)14-16-41/h8,10,17-18H,6-7,9,11-16H2,1-5H3,(H,35,44)(H,36,37,38).

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

ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate has a molecular weight of 644.70 g/mol, XLogP of 4.65, 8 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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate is sourced from PubChem (CID 68937018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).