3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid

C34H40F3N5O5 — CID 135389141

About 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid

3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 135389141) has the molecular formula C34H40F3N5O5 and a molecular weight of 655.72 g/mol. Its IUPAC name is 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 135389141
• Molecular Formula: C34H40F3N5O5
• Molecular Weight: 655.72 g/mol
• Exact Mass: 655.30
• IUPAC Name: 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid
• SMILES: Nc1nc2c(c(N3CCN(CCOCC4CCCC(C(=O)O)C4)CC3)n1)CCc1cc(OCc3ccc(OC(F)(F)F)cc3)ccc1-2
• InChI: InChI=1S/C34H40F3N5O5/c35-34(36,37)47-26-7-4-22(5-8-26)21-46-27-9-11-28-24(19-27)6-10-29-30(28)39-33(38)40-31(29)42-14-12-41(13-15-42)16-17-45-20-23-2-1-3-25(18-23)32(43)44/h4-5,7-9,11,19,23,25H,1-3,6,10,12-18,20-21H2,(H,43,44)(H2,38,39,40)
• InChIKey: YYLWLGBILSTAQV-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.72
LogP ≤ 5	5.33
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 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid (CID 135389141) is 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid is Nc1nc2c(c(N3CCN(CCOCC4CCCC(C(=O)O)C4)CC3)n1)CCc1cc(OCc3ccc(OC(F)(F)F)cc3)ccc1-2.

What is the InChIKey of 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid?

The InChIKey is YYLWLGBILSTAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N5O5/c35-34(36,37)47-26-7-4-22(5-8-26)21-46-27-9-11-28-24(19-27)6-10-29-30(28)39-33(38)40-31(29)42-14-12-41(13-15-42)16-17-45-20-23-2-1-3-25(18-23)32(43)44/h4-5,7-9,11,19,23,25H,1-3,6,10,12-18,20-21H2,(H,43,44)(H2,38,39,40).

What are the key properties of 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid?

3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 655.72 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135389141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).