10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride

C28H30ClF3N4O3 — CID 22177882

IUPAC10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
SMILESCCCN(Cc1ccc(OC(F)(F)F)cc1)c1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)COC2.Cl
InChIInChI=1S/C28H29F3N4O3.ClH/c1-5-12-34(14-19-6-8-20(9-7-19)38-28(29,30)31)27-23-15-37-16-24(23)32-26-25(18(3)33-35(26)27)22-11-10-21(36-4)13-17(22)2;/h6-11,13H,5,12,14-16H2,1-4H3;1H
InChIKeyXPLUQNZGESPEMY-UHFFFAOYSA-N
MW563.02 g/mol
LogP6.79
Rot. Bonds8

About 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride

10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (PubChem CID 22177882) has the molecular formula C28H30ClF3N4O3 and a molecular weight of 563.02 g/mol. Its IUPAC name is 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride.

Molecular Properties

Compound Name10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
PubChem CID22177882
Molecular FormulaC28H30ClF3N4O3
Molecular Weight563.02 g/mol
Exact Mass562.20
IUPAC Name10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
SMILESCCCN(Cc1ccc(OC(F)(F)F)cc1)c1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)COC2.Cl
InChIInChI=1S/C28H29F3N4O3.ClH/c1-5-12-34(14-19-6-8-20(9-7-19)38-28(29,30)31)27-23-15-37-16-24(23)32-26-25(18(3)33-35(26)27)22-11-10-21(36-4)13-17(22)2;/h6-11,13H,5,12,14-16H2,1-4H3;1H
InChIKeyXPLUQNZGESPEMY-UHFFFAOYSA-N
XLogP6.79
TPSA61.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.02
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The IUPAC name of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (CID 22177882) is 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride.
What is the SMILES notation for 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The canonical SMILES for 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is CCCN(Cc1ccc(OC(F)(F)F)cc1)c1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)COC2.Cl.
What is the InChIKey of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The InChIKey is XPLUQNZGESPEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O3.ClH/c1-5-12-34(14-19-6-8-20(9-7-19)38-28(29,30)31)27-23-15-37-16-24(23)32-26-25(18(3)33-35(26)27)22-11-10-21(36-4)13-17(22)2;/h6-11,13H,5,12,14-16H2,1-4H3;1H.
What are the key properties of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride has a molecular weight of 563.02 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is sourced from PubChem (CID 22177882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).