3-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]prop-1-en-2-ol

C22H24N2O — CID 145197303

IUPAC3-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]prop-1-en-2-ol
SMILESC=C(O)Cc1c(C)c2c3c(cc(C)n3CCN2)c1-c1ccc(C)cc1
InChIInChI=1S/C22H24N2O/c1-13-5-7-17(8-6-13)20-18(12-15(3)25)16(4)21-22-19(20)11-14(2)24(22)10-9-23-21/h5-8,11,23,25H,3,9-10,12H2,1-2,4H3
InChIKeyKXBVYJAKLUPIDI-UHFFFAOYSA-N
MW332.45 g/mol
LogP5.27
Rot. Bonds3

About 3-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]prop-1-en-2-ol

3-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]prop-1-en-2-ol (PubChem CID 145197303) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]prop-1-en-2-ol
PubChem CID145197303
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name3-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]prop-1-en-2-ol
SMILESC=C(O)Cc1c(C)c2c3c(cc(C)n3CCN2)c1-c1ccc(C)cc1
InChIInChI=1S/C22H24N2O/c1-13-5-7-17(8-6-13)20-18(12-15(3)25)16(4)21-22-19(20)11-14(2)24(22)10-9-23-21/h5-8,11,23,25H,3,9-10,12H2,1-2,4H3
InChIKeyKXBVYJAKLUPIDI-UHFFFAOYSA-N
XLogP5.27
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]prop-1-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]prop-1-en-2-ol?
The IUPAC name of 3-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]prop-1-en-2-ol (CID 145197303) is 3-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]prop-1-en-2-ol.
What is the SMILES notation for 3-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]prop-1-en-2-ol?
The canonical SMILES for 3-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]prop-1-en-2-ol is C=C(O)Cc1c(C)c2c3c(cc(C)n3CCN2)c1-c1ccc(C)cc1.
What is the InChIKey of 3-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]prop-1-en-2-ol?
The InChIKey is KXBVYJAKLUPIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O/c1-13-5-7-17(8-6-13)20-18(12-15(3)25)16(4)21-22-19(20)11-14(2)24(22)10-9-23-21/h5-8,11,23,25H,3,9-10,12H2,1-2,4H3.
What are the key properties of 3-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]prop-1-en-2-ol?
3-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]prop-1-en-2-ol has a molecular weight of 332.45 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]prop-1-en-2-ol is sourced from PubChem (CID 145197303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).