cis-(1S,3R)-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;dihydrochloride

C34H42Cl2F3N5O5 — CID 135389136

IUPACcis-(1S,3R)-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;dihydrochloride
SMILESCl.Cl.Nc1nc2c(c(N3CCN(CCOC[C@@H]4CCC[C@H](C(=O)O)C4)CC3)n1)CCc1cc(OCc3ccc(OC(F)(F)F)cc3)ccc1-2
InChIInChI=1S/C34H40F3N5O5.2ClH/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);2*1H/t23-,25+;;/m1../s1
InChIKeyWVKPPIGGRRSANS-XGPROSGXSA-N
MW728.64 g/mol
LogP6.18
Rot. Bonds11

About cis-(1S,3R)-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;dihydrochloride

cis-(1S,3R)-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;dihydrochloride (PubChem CID 135389136) has the molecular formula C34H42Cl2F3N5O5 and a molecular weight of 728.64 g/mol. Its IUPAC name is cis-(1S,3R)-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;dihydrochloride.

Molecular Properties

Compound Namecis-(1S,3R)-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;dihydrochloride
PubChem CID135389136
Molecular FormulaC34H42Cl2F3N5O5
Molecular Weight728.64 g/mol
Exact Mass727.25
IUPAC Namecis-(1S,3R)-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;dihydrochloride
SMILESCl.Cl.Nc1nc2c(c(N3CCN(CCOC[C@@H]4CCC[C@H](C(=O)O)C4)CC3)n1)CCc1cc(OCc3ccc(OC(F)(F)F)cc3)ccc1-2
InChIInChI=1S/C34H40F3N5O5.2ClH/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);2*1H/t23-,25+;;/m1../s1
InChIKeyWVKPPIGGRRSANS-XGPROSGXSA-N
XLogP6.18
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.64
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze cis-(1S,3R)-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;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-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;dihydrochloride?
The IUPAC name of cis-(1S,3R)-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;dihydrochloride (CID 135389136) is cis-(1S,3R)-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;dihydrochloride.
What is the SMILES notation for cis-(1S,3R)-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;dihydrochloride?
The canonical SMILES for cis-(1S,3R)-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;dihydrochloride is Cl.Cl.Nc1nc2c(c(N3CCN(CCOC[C@@H]4CCC[C@H](C(=O)O)C4)CC3)n1)CCc1cc(OCc3ccc(OC(F)(F)F)cc3)ccc1-2.
What is the InChIKey of cis-(1S,3R)-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;dihydrochloride?
The InChIKey is WVKPPIGGRRSANS-XGPROSGXSA-N. The full InChI is InChI=1S/C34H40F3N5O5.2ClH/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);2*1H/t23-,25+;;/m1../s1.
What are the key properties of cis-(1S,3R)-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;dihydrochloride?
cis-(1S,3R)-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;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 cis-(1S,3R)-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;dihydrochloride is sourced from PubChem (CID 135389136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).