10-(4-methoxy-2,6-dimethylphenyl)-N,N-dipropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C24H32N4O — CID 10135149

IUPAC10-(4-methoxy-2,6-dimethylphenyl)-N,N-dipropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCCN(CCC)C1=C2CCCC2=NC3=C(C=NN31)C4=C(C=C(C=C4C)OC)C
InChIInChI=1S/C24H32N4O/c1-6-11-27(12-7-2)24-19-9-8-10-21(19)26-23-20(15-25-28(23)24)22-16(3)13-18(29-5)14-17(22)4/h13-15H,6-12H2,1-5H3
InChIKeyFKYIGVBMIMWCGZ-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.60
Rot. Bonds7

About 10-(4-methoxy-2,6-dimethylphenyl)-N,N-dipropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

10-(4-methoxy-2,6-dimethylphenyl)-N,N-dipropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 10135149) has the molecular formula C24H32N4O and a molecular weight of 392.50 g/mol. Its IUPAC name is 10-(4-methoxy-2,6-dimethylphenyl)-N,N-dipropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound Name10-(4-methoxy-2,6-dimethylphenyl)-N,N-dipropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID10135149
Molecular FormulaC24H32N4O
Molecular Weight392.50 g/mol
Exact Mass392.26
IUPAC Name10-(4-methoxy-2,6-dimethylphenyl)-N,N-dipropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCCN(CCC)C1=C2CCCC2=NC3=C(C=NN31)C4=C(C=C(C=C4C)OC)C
InChIInChI=1S/C24H32N4O/c1-6-11-27(12-7-2)24-19-9-8-10-21(19)26-23-20(15-25-28(23)24)22-16(3)13-18(29-5)14-17(22)4/h13-15H,6-12H2,1-5H3
InChIKeyFKYIGVBMIMWCGZ-UHFFFAOYSA-N
XLogP5.60
TPSA42.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity513

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-(4-methoxy-2,6-dimethylphenyl)-N,N-dipropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-methoxy-2,6-dimethylphenyl)-N,N-dipropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of 10-(4-methoxy-2,6-dimethylphenyl)-N,N-dipropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 10135149) is 10-(4-methoxy-2,6-dimethylphenyl)-N,N-dipropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for 10-(4-methoxy-2,6-dimethylphenyl)-N,N-dipropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for 10-(4-methoxy-2,6-dimethylphenyl)-N,N-dipropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCCN(CCC)C1=C2CCCC2=NC3=C(C=NN31)C4=C(C=C(C=C4C)OC)C.
What is the InChIKey of 10-(4-methoxy-2,6-dimethylphenyl)-N,N-dipropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is FKYIGVBMIMWCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O/c1-6-11-27(12-7-2)24-19-9-8-10-21(19)26-23-20(15-25-28(23)24)22-16(3)13-18(29-5)14-17(22)4/h13-15H,6-12H2,1-5H3.
What are the key properties of 10-(4-methoxy-2,6-dimethylphenyl)-N,N-dipropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
10-(4-methoxy-2,6-dimethylphenyl)-N,N-dipropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 392.50 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methoxy-2,6-dimethylphenyl)-N,N-dipropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 10135149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).