4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid;dihydrochloride

C34H42Cl2F3N5O5 — CID 135389301

About 4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid;dihydrochloride

4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid;dihydrochloride (PubChem CID 135389301) has the molecular formula C34H42Cl2F3N5O5 and a molecular weight of 728.64 g/mol. Its IUPAC name is 4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: 4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid;dihydrochloride
• PubChem CID: 135389301
• Molecular Formula: C34H42Cl2F3N5O5
• Molecular Weight: 728.64 g/mol
• Exact Mass: 727.25
• IUPAC Name: 4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid;dihydrochloride
• SMILES: Cl.Cl.Nc1nc2c(c(N3CCN(CCOCC4CCC(C(=O)O)CC4)CC3)n1)CCc1cc(OCc3ccc(OC(F)(F)F)cc3)ccc1-2
• InChI: InChI=1S/C34H40F3N5O5.2ClH/c35-34(36,37)47-26-8-3-23(4-9-26)21-46-27-10-12-28-25(19-27)7-11-29-30(28)39-33(38)40-31(29)42-15-13-41(14-16-42)17-18-45-20-22-1-5-24(6-2-22)32(43)44;;/h3-4,8-10,12,19,22,24H,1-2,5-7,11,13-18,20-21H2,(H,43,44)(H2,38,39,40);2*1H
• InChIKey: MWZGKKOBWZBOKK-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.64
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid;dihydrochloride?

The IUPAC name of 4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid;dihydrochloride (CID 135389301) is 4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid;dihydrochloride.

What is the SMILES notation for 4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid;dihydrochloride?

The canonical SMILES for 4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid;dihydrochloride is Cl.Cl.Nc1nc2c(c(N3CCN(CCOCC4CCC(C(=O)O)CC4)CC3)n1)CCc1cc(OCc3ccc(OC(F)(F)F)cc3)ccc1-2.

What is the InChIKey of 4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid;dihydrochloride?

The InChIKey is MWZGKKOBWZBOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N5O5.2ClH/c35-34(36,37)47-26-8-3-23(4-9-26)21-46-27-10-12-28-25(19-27)7-11-29-30(28)39-33(38)40-31(29)42-15-13-41(14-16-42)17-18-45-20-22-1-5-24(6-2-22)32(43)44;;/h3-4,8-10,12,19,22,24H,1-2,5-7,11,13-18,20-21H2,(H,43,44)(H2,38,39,40);2*1H.

What are the key properties of 4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid;dihydrochloride?

4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid;dihydrochloride has a molecular weight of 728.64 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid;dihydrochloride is sourced from PubChem (CID 135389301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).