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

C30H39ClN8O4 — CID 68934477

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

ethyl 8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate (PubChem CID 68934477) has the molecular formula C30H39ClN8O4 and a molecular weight of 611.15 g/mol. Its IUPAC name is ethyl 8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
• PubChem CID: 68934477
• Molecular Formula: C30H39ClN8O4
• Molecular Weight: 611.15 g/mol
• Exact Mass: 610.28
• IUPAC Name: ethyl 8-[3-chloro-4-(4-methylpiperazin-1-yl)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(Cl)c3)ncc1CC2
• InChI: InChI=1S/C30H39ClN8O4/c1-6-42-27(40)26-21-9-7-19-18-33-28(34-20-8-10-23(22(31)17-20)38-15-13-37(5)14-16-38)35-24(19)25(21)36-39(26)12-11-32-29(41)43-30(2,3)4/h8,10,17-18H,6-7,9,11-16H2,1-5H3,(H,32,41)(H,33,34,35)
• InChIKey: RTIVMJYBWAPNTJ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.15
LogP ≤ 5	4.29
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-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate?

The IUPAC name of ethyl 8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate (CID 68934477) is ethyl 8-[3-chloro-4-(4-methylpiperazin-1-yl)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-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate?

The canonical SMILES for ethyl 8-[3-chloro-4-(4-methylpiperazin-1-yl)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(Cl)c3)ncc1CC2.

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

The InChIKey is RTIVMJYBWAPNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN8O4/c1-6-42-27(40)26-21-9-7-19-18-33-28(34-20-8-10-23(22(31)17-20)38-15-13-37(5)14-16-38)35-24(19)25(21)36-39(26)12-11-32-29(41)43-30(2,3)4/h8,10,17-18H,6-7,9,11-16H2,1-5H3,(H,32,41)(H,33,34,35).

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

ethyl 8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate has a molecular weight of 611.15 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate is sourced from PubChem (CID 68934477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).