10-[(1-benzyltriazol-4-yl)methyl]-7-methoxy-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridine

C27H34N4O — CID 134694558

IUPAC10-[(1-benzyltriazol-4-yl)methyl]-7-methoxy-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridine
SMILESCOc1ccc2c(c1)C(C)(C)C1CCC(C)CC1N2Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C27H34N4O/c1-19-10-12-23-26(14-19)31(25-13-11-22(32-4)15-24(25)27(23,2)3)18-21-17-30(29-28-21)16-20-8-6-5-7-9-20/h5-9,11,13,15,17,19,23,26H,10,12,14,16,18H2,1-4H3
InChIKeyXMJDIZICSYNRKZ-UHFFFAOYSA-N
MW430.60 g/mol
LogP5.44
Rot. Bonds5

About 10-[(1-benzyltriazol-4-yl)methyl]-7-methoxy-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridine

10-[(1-benzyltriazol-4-yl)methyl]-7-methoxy-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridine (PubChem CID 134694558) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is 10-[(1-benzyltriazol-4-yl)methyl]-7-methoxy-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridine.

Molecular Properties

Compound Name10-[(1-benzyltriazol-4-yl)methyl]-7-methoxy-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridine
PubChem CID134694558
Molecular FormulaC27H34N4O
Molecular Weight430.60 g/mol
Exact Mass430.27
IUPAC Name10-[(1-benzyltriazol-4-yl)methyl]-7-methoxy-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridine
SMILESCOc1ccc2c(c1)C(C)(C)C1CCC(C)CC1N2Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C27H34N4O/c1-19-10-12-23-26(14-19)31(25-13-11-22(32-4)15-24(25)27(23,2)3)18-21-17-30(29-28-21)16-20-8-6-5-7-9-20/h5-9,11,13,15,17,19,23,26H,10,12,14,16,18H2,1-4H3
InChIKeyXMJDIZICSYNRKZ-UHFFFAOYSA-N
XLogP5.44
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[(1-benzyltriazol-4-yl)methyl]-7-methoxy-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridine?
The IUPAC name of 10-[(1-benzyltriazol-4-yl)methyl]-7-methoxy-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridine (CID 134694558) is 10-[(1-benzyltriazol-4-yl)methyl]-7-methoxy-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridine.
What is the SMILES notation for 10-[(1-benzyltriazol-4-yl)methyl]-7-methoxy-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridine?
The canonical SMILES for 10-[(1-benzyltriazol-4-yl)methyl]-7-methoxy-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridine is COc1ccc2c(c1)C(C)(C)C1CCC(C)CC1N2Cc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 10-[(1-benzyltriazol-4-yl)methyl]-7-methoxy-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridine?
The InChIKey is XMJDIZICSYNRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O/c1-19-10-12-23-26(14-19)31(25-13-11-22(32-4)15-24(25)27(23,2)3)18-21-17-30(29-28-21)16-20-8-6-5-7-9-20/h5-9,11,13,15,17,19,23,26H,10,12,14,16,18H2,1-4H3.
What are the key properties of 10-[(1-benzyltriazol-4-yl)methyl]-7-methoxy-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridine?
10-[(1-benzyltriazol-4-yl)methyl]-7-methoxy-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridine has a molecular weight of 430.60 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1-benzyltriazol-4-yl)methyl]-7-methoxy-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridine is sourced from PubChem (CID 134694558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).