methyl 5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylate

C33H34F3N5O6 — CID 135389177

About methyl 5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylate

methyl 5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylate (PubChem CID 135389177) has the molecular formula C33H34F3N5O6 and a molecular weight of 653.66 g/mol. Its IUPAC name is methyl 5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylate
• PubChem CID: 135389177
• Molecular Formula: C33H34F3N5O6
• Molecular Weight: 653.66 g/mol
• Exact Mass: 653.25
• IUPAC Name: methyl 5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(COCCN2CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(OC(F)(F)F)cc5)ccc3-4)CC2)o1
• InChI: InChI=1S/C33H34F3N5O6/c1-43-31(42)28-11-8-25(46-28)20-44-17-16-40-12-14-41(15-13-40)30-27-9-4-22-18-24(7-10-26(22)29(27)38-32(37)39-30)45-19-21-2-5-23(6-3-21)47-33(34,35)36/h2-3,5-8,10-11,18H,4,9,12-17,19-20H2,1H3,(H2,37,38,39)
• InChIKey: WIABQZCDUZTQOL-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 125.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.66
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
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 methyl 5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylate (CID 135389177) is methyl 5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylate is COC(=O)c1ccc(COCCN2CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(OC(F)(F)F)cc5)ccc3-4)CC2)o1.

What is the InChIKey of methyl 5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylate?

The InChIKey is WIABQZCDUZTQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O6/c1-43-31(42)28-11-8-25(46-28)20-44-17-16-40-12-14-41(15-13-40)30-27-9-4-22-18-24(7-10-26(22)29(27)38-32(37)39-30)45-19-21-2-5-23(6-3-21)47-33(34,35)36/h2-3,5-8,10-11,18H,4,9,12-17,19-20H2,1H3,(H2,37,38,39).

What are the key properties of methyl 5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylate?

methyl 5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylate has a molecular weight of 653.66 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylate is sourced from PubChem (CID 135389177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).