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

C24H32N4OS — CID 22177936

IUPAC10-(4-methoxy-2-methylphenyl)-11-(methylsulfanylmethyl)-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)cc4C)c(CSC)nn13)CCC2
InChIInChI=1S/C24H32N4OS/c1-6-16(7-2)25-23-19-9-8-10-20(19)26-24-22(21(14-30-5)27-28(23)24)18-12-11-17(29-4)13-15(18)3/h11-13,16,25H,6-10,14H2,1-5H3
InChIKeyNEHGAJCRJDRGBX-UHFFFAOYSA-N
MW424.61 g/mol
LogP5.67
Rot. Bonds8

About 10-(4-methoxy-2-methylphenyl)-11-(methylsulfanylmethyl)-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-methylphenyl)-11-(methylsulfanylmethyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 22177936) has the molecular formula C24H32N4OS and a molecular weight of 424.61 g/mol. Its IUPAC name is 10-(4-methoxy-2-methylphenyl)-11-(methylsulfanylmethyl)-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-methylphenyl)-11-(methylsulfanylmethyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID22177936
Molecular FormulaC24H32N4OS
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC Name10-(4-methoxy-2-methylphenyl)-11-(methylsulfanylmethyl)-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)cc4C)c(CSC)nn13)CCC2
InChIInChI=1S/C24H32N4OS/c1-6-16(7-2)25-23-19-9-8-10-20(19)26-24-22(21(14-30-5)27-28(23)24)18-12-11-17(29-4)13-15(18)3/h11-13,16,25H,6-10,14H2,1-5H3
InChIKeyNEHGAJCRJDRGBX-UHFFFAOYSA-N
XLogP5.67
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-(4-methoxy-2-methylphenyl)-11-(methylsulfanylmethyl)-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-methylphenyl)-11-(methylsulfanylmethyl)-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-methylphenyl)-11-(methylsulfanylmethyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 22177936) is 10-(4-methoxy-2-methylphenyl)-11-(methylsulfanylmethyl)-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-methylphenyl)-11-(methylsulfanylmethyl)-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-methylphenyl)-11-(methylsulfanylmethyl)-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)cc4C)c(CSC)nn13)CCC2.
What is the InChIKey of 10-(4-methoxy-2-methylphenyl)-11-(methylsulfanylmethyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is NEHGAJCRJDRGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4OS/c1-6-16(7-2)25-23-19-9-8-10-20(19)26-24-22(21(14-30-5)27-28(23)24)18-12-11-17(29-4)13-15(18)3/h11-13,16,25H,6-10,14H2,1-5H3.
What are the key properties of 10-(4-methoxy-2-methylphenyl)-11-(methylsulfanylmethyl)-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-methylphenyl)-11-(methylsulfanylmethyl)-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 424.61 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methoxy-2-methylphenyl)-11-(methylsulfanylmethyl)-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 22177936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).