3-[[11-methyl-10-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propan-1-ol

C20H24N4O — CID 16668314

IUPAC3-[[11-methyl-10-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propan-1-ol
SMILESCc1ccc(-c2c(C)nn3c(NCCCO)c4c(nc23)CCC4)cc1
InChIInChI=1S/C20H24N4O/c1-13-7-9-15(10-8-13)18-14(2)23-24-19(21-11-4-12-25)16-5-3-6-17(16)22-20(18)24/h7-10,21,25H,3-6,11-12H2,1-2H3
InChIKeyQWEDWFGAXDKLDM-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.30
Rot. Bonds5

About 3-[[11-methyl-10-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propan-1-ol

3-[[11-methyl-10-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propan-1-ol (PubChem CID 16668314) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[[11-methyl-10-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[11-methyl-10-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propan-1-ol
PubChem CID16668314
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name3-[[11-methyl-10-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propan-1-ol
SMILESCc1ccc(-c2c(C)nn3c(NCCCO)c4c(nc23)CCC4)cc1
InChIInChI=1S/C20H24N4O/c1-13-7-9-15(10-8-13)18-14(2)23-24-19(21-11-4-12-25)16-5-3-6-17(16)22-20(18)24/h7-10,21,25H,3-6,11-12H2,1-2H3
InChIKeyQWEDWFGAXDKLDM-UHFFFAOYSA-N
XLogP3.30
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[11-methyl-10-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[11-methyl-10-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[11-methyl-10-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propan-1-ol (CID 16668314) is 3-[[11-methyl-10-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[11-methyl-10-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[11-methyl-10-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propan-1-ol is Cc1ccc(-c2c(C)nn3c(NCCCO)c4c(nc23)CCC4)cc1.
What is the InChIKey of 3-[[11-methyl-10-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propan-1-ol?
The InChIKey is QWEDWFGAXDKLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-13-7-9-15(10-8-13)18-14(2)23-24-19(21-11-4-12-25)16-5-3-6-17(16)22-20(18)24/h7-10,21,25H,3-6,11-12H2,1-2H3.
What are the key properties of 3-[[11-methyl-10-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propan-1-ol?
3-[[11-methyl-10-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propan-1-ol has a molecular weight of 336.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[11-methyl-10-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propan-1-ol is sourced from PubChem (CID 16668314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).