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

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

5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylic acid (PubChem CID 135389234) has the molecular formula C32H32F3N5O6 and a molecular weight of 639.63 g/mol. Its IUPAC name is 5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name	5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylic acid
PubChem CID	135389234
Molecular Formula	C32H32F3N5O6
Molecular Weight	639.63 g/mol
Exact Mass	639.23
IUPAC Name	5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylic acid
SMILES	Nc1nc2c(c(N3CCN(CCOCc4ccc(C(=O)O)o4)CC3)n1)CCc1cc(OCc3ccc(OC(F)(F)F)cc3)ccc1-2
InChI	InChI=1S/C32H32F3N5O6/c33-32(34,35)46-22-4-1-20(2-5-22)18-44-23-6-9-25-21(17-23)3-8-26-28(25)37-31(36)38-29(26)40-13-11-39(12-14-40)15-16-43-19-24-7-10-27(45-24)30(41)42/h1-2,4-7,9-10,17H,3,8,11-16,18-19H2,(H,41,42)(H2,36,37,38)
InChIKey	UCBOKBYZPDQHAJ-UHFFFAOYSA-N
XLogP	4.93
TPSA	136.41 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.63
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylic acid (CID 135389234) is 5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylic acid.

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

The canonical SMILES for 5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylic acid is Nc1nc2c(c(N3CCN(CCOCc4ccc(C(=O)O)o4)CC3)n1)CCc1cc(OCc3ccc(OC(F)(F)F)cc3)ccc1-2.

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

The InChIKey is UCBOKBYZPDQHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O6/c33-32(34,35)46-22-4-1-20(2-5-22)18-44-23-6-9-25-21(17-23)3-8-26-28(25)37-31(36)38-29(26)40-13-11-39(12-14-40)15-16-43-19-24-7-10-27(45-24)30(41)42/h1-2,4-7,9-10,17H,3,8,11-16,18-19H2,(H,41,42)(H2,36,37,38).

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

5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylic acid has a molecular weight of 639.63 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 135389234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).