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

C23H30N4OS — CID 22177864

IUPAC10-(4-methoxy-2-methylsulfanylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4SC)c(C)nn13)CCC2
InChIInChI=1S/C23H30N4OS/c1-6-15(7-2)24-22-17-9-8-10-19(17)25-23-21(14(3)26-27(22)23)18-12-11-16(28-4)13-20(18)29-5/h11-13,15,24H,6-10H2,1-5H3
InChIKeyDRPXMMSIHPLGDW-UHFFFAOYSA-N
MW410.59 g/mol
LogP5.52
Rot. Bonds7

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

10-(4-methoxy-2-methylsulfanylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 22177864) has the molecular formula C23H30N4OS and a molecular weight of 410.59 g/mol. Its IUPAC name is 10-(4-methoxy-2-methylsulfanylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound Name10-(4-methoxy-2-methylsulfanylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID22177864
Molecular FormulaC23H30N4OS
Molecular Weight410.59 g/mol
Exact Mass410.21
IUPAC Name10-(4-methoxy-2-methylsulfanylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4SC)c(C)nn13)CCC2
InChIInChI=1S/C23H30N4OS/c1-6-15(7-2)24-22-17-9-8-10-19(17)25-23-21(14(3)26-27(22)23)18-12-11-16(28-4)13-20(18)29-5/h11-13,15,24H,6-10H2,1-5H3
InChIKeyDRPXMMSIHPLGDW-UHFFFAOYSA-N
XLogP5.52
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-(4-methoxy-2-methylsulfanylphenyl)-11-methyl-N-pentan-3-yl-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-methylsulfanylphenyl)-11-methyl-N-pentan-3-yl-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-methylsulfanylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 22177864) is 10-(4-methoxy-2-methylsulfanylphenyl)-11-methyl-N-pentan-3-yl-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-methylsulfanylphenyl)-11-methyl-N-pentan-3-yl-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-methylsulfanylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4SC)c(C)nn13)CCC2.
What is the InChIKey of 10-(4-methoxy-2-methylsulfanylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is DRPXMMSIHPLGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS/c1-6-15(7-2)24-22-17-9-8-10-19(17)25-23-21(14(3)26-27(22)23)18-12-11-16(28-4)13-20(18)29-5/h11-13,15,24H,6-10H2,1-5H3.
What are the key properties of 10-(4-methoxy-2-methylsulfanylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
10-(4-methoxy-2-methylsulfanylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 410.59 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methoxy-2-methylsulfanylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 22177864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).