ethyl 4,4-dimethyl-8-[4-(4-methylpiperazin-1-yl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylate

C32H46N8O4 — CID 68936233

About ethyl 4,4-dimethyl-8-[4-(4-methylpiperazin-1-yl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylate

ethyl 4,4-dimethyl-8-[4-(4-methylpiperazin-1-yl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylate (PubChem CID 68936233) has the molecular formula C32H46N8O4 and a molecular weight of 606.77 g/mol. Its IUPAC name is ethyl 4,4-dimethyl-8-[4-(4-methylpiperazin-1-yl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4,4-dimethyl-8-[4-(4-methylpiperazin-1-yl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylate
• PubChem CID: 68936233
• Molecular Formula: C32H46N8O4
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.36
• IUPAC Name: ethyl 4,4-dimethyl-8-[4-(4-methylpiperazin-1-yl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylate
• SMILES: CCOC(=O)C1C2=C(NN1CCNC(=O)OC(C)(C)C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc1CC2(C)C
• InChI: InChI=1S/C32H46N8O4/c1-8-43-28(41)27-24-26(37-40(27)14-13-33-30(42)44-31(2,3)4)25-21(19-32(24,5)6)20-34-29(36-25)35-22-9-11-23(12-10-22)39-17-15-38(7)16-18-39/h9-12,20,27,37H,8,13-19H2,1-7H3,(H,33,42)(H,34,35,36)
• InChIKey: JYMJSUPOAKAMNY-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 124.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
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 4,4-dimethyl-8-[4-(4-methylpiperazin-1-yl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylate?

The IUPAC name of ethyl 4,4-dimethyl-8-[4-(4-methylpiperazin-1-yl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylate (CID 68936233) is ethyl 4,4-dimethyl-8-[4-(4-methylpiperazin-1-yl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylate.

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

The canonical SMILES for ethyl 4,4-dimethyl-8-[4-(4-methylpiperazin-1-yl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylate is CCOC(=O)C1C2=C(NN1CCNC(=O)OC(C)(C)C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc1CC2(C)C.

What is the InChIKey of ethyl 4,4-dimethyl-8-[4-(4-methylpiperazin-1-yl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylate?

The InChIKey is JYMJSUPOAKAMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N8O4/c1-8-43-28(41)27-24-26(37-40(27)14-13-33-30(42)44-31(2,3)4)25-21(19-32(24,5)6)20-34-29(36-25)35-22-9-11-23(12-10-22)39-17-15-38(7)16-18-39/h9-12,20,27,37H,8,13-19H2,1-7H3,(H,33,42)(H,34,35,36).

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

ethyl 4,4-dimethyl-8-[4-(4-methylpiperazin-1-yl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylate has a molecular weight of 606.77 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4,4-dimethyl-8-[4-(4-methylpiperazin-1-yl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylate is sourced from PubChem (CID 68936233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).