12-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C22H24N4O — CID 46955388

IUPAC12-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCOc1ccc(CN2C3CCC2c2cccnc2C3)cc1Cn1cccn1
InChIInChI=1S/C22H24N4O/c1-27-22-8-5-16(12-17(22)15-25-11-3-10-24-25)14-26-18-6-7-21(26)19-4-2-9-23-20(19)13-18/h2-5,8-12,18,21H,6-7,13-15H2,1H3
InChIKeyNTCMAOWXTSQAFB-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.60
Rot. Bonds5

About 12-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

12-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 46955388) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 12-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name12-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID46955388
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name12-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCOc1ccc(CN2C3CCC2c2cccnc2C3)cc1Cn1cccn1
InChIInChI=1S/C22H24N4O/c1-27-22-8-5-16(12-17(22)15-25-11-3-10-24-25)14-26-18-6-7-21(26)19-4-2-9-23-20(19)13-18/h2-5,8-12,18,21H,6-7,13-15H2,1H3
InChIKeyNTCMAOWXTSQAFB-UHFFFAOYSA-N
XLogP3.60
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 12-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 46955388) is 12-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 12-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 12-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is COc1ccc(CN2C3CCC2c2cccnc2C3)cc1Cn1cccn1.
What is the InChIKey of 12-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is NTCMAOWXTSQAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-27-22-8-5-16(12-17(22)15-25-11-3-10-24-25)14-26-18-6-7-21(26)19-4-2-9-23-20(19)13-18/h2-5,8-12,18,21H,6-7,13-15H2,1H3.
What are the key properties of 12-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
12-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 360.46 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 46955388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).