N-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C23H30N4 — CID 23567865

IUPACN-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(CC)Nc1c2c(nc3c(-c4c(C)cc(C)cc4C)cnn13)CCC2
InChIInChI=1S/C23H30N4/c1-6-17(7-2)25-22-18-9-8-10-20(18)26-23-19(13-24-27(22)23)21-15(4)11-14(3)12-16(21)5/h11-13,17,25H,6-10H2,1-5H3
InChIKeyHNKIRHCTTXKGDG-UHFFFAOYSA-N
MW362.52 g/mol
LogP5.41
Rot. Bonds5

About N-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

N-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 23567865) has the molecular formula C23H30N4 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID23567865
Molecular FormulaC23H30N4
Molecular Weight362.52 g/mol
Exact Mass362.25
IUPAC NameN-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(CC)Nc1c2c(nc3c(-c4c(C)cc(C)cc4C)cnn13)CCC2
InChIInChI=1S/C23H30N4/c1-6-17(7-2)25-22-18-9-8-10-20(18)26-23-19(13-24-27(22)23)21-15(4)11-14(3)12-16(21)5/h11-13,17,25H,6-10H2,1-5H3
InChIKeyHNKIRHCTTXKGDG-UHFFFAOYSA-N
XLogP5.41
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-pentan-3-yl-10-(2,4,6-trimethylphenyl)-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 N-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 23567865) is N-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for N-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCC(CC)Nc1c2c(nc3c(-c4c(C)cc(C)cc4C)cnn13)CCC2.
What is the InChIKey of N-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is HNKIRHCTTXKGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4/c1-6-17(7-2)25-22-18-9-8-10-20(18)26-23-19(13-24-27(22)23)21-15(4)11-14(3)12-16(21)5/h11-13,17,25H,6-10H2,1-5H3.
What are the key properties of N-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 362.52 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 23567865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).