6-[imidazol-1-yl-(4-methoxyphenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C22H21N3O2 — CID 58255407

IUPAC6-[imidazol-1-yl-(4-methoxyphenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCOc1ccc(C(c2cc3c4c(c2)CCN4C(=O)CC3)n2ccnc2)cc1
InChIInChI=1S/C22H21N3O2/c1-27-19-5-2-15(3-6-19)21(24-11-9-23-14-24)18-12-16-4-7-20(26)25-10-8-17(13-18)22(16)25/h2-3,5-6,9,11-14,21H,4,7-8,10H2,1H3
InChIKeyDUGRTHFSQYWGTH-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.36
Rot. Bonds4

About 6-[imidazol-1-yl-(4-methoxyphenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[imidazol-1-yl-(4-methoxyphenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 58255407) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-[imidazol-1-yl-(4-methoxyphenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[imidazol-1-yl-(4-methoxyphenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID58255407
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name6-[imidazol-1-yl-(4-methoxyphenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCOc1ccc(C(c2cc3c4c(c2)CCN4C(=O)CC3)n2ccnc2)cc1
InChIInChI=1S/C22H21N3O2/c1-27-19-5-2-15(3-6-19)21(24-11-9-23-14-24)18-12-16-4-7-20(26)25-10-8-17(13-18)22(16)25/h2-3,5-6,9,11-14,21H,4,7-8,10H2,1H3
InChIKeyDUGRTHFSQYWGTH-UHFFFAOYSA-N
XLogP3.36
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[imidazol-1-yl-(4-methoxyphenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[imidazol-1-yl-(4-methoxyphenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 58255407) is 6-[imidazol-1-yl-(4-methoxyphenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-[imidazol-1-yl-(4-methoxyphenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[imidazol-1-yl-(4-methoxyphenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is COc1ccc(C(c2cc3c4c(c2)CCN4C(=O)CC3)n2ccnc2)cc1.
What is the InChIKey of 6-[imidazol-1-yl-(4-methoxyphenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is DUGRTHFSQYWGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-27-19-5-2-15(3-6-19)21(24-11-9-23-14-24)18-12-16-4-7-20(26)25-10-8-17(13-18)22(16)25/h2-3,5-6,9,11-14,21H,4,7-8,10H2,1H3.
What are the key properties of 6-[imidazol-1-yl-(4-methoxyphenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[imidazol-1-yl-(4-methoxyphenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 359.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[imidazol-1-yl-(4-methoxyphenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 58255407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).