2-imidazol-1-yl-1-[(1S,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone

C15H17N5O — CID 98078208

IUPAC2-imidazol-1-yl-1-[(1S,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
SMILESCc1ncc2c(n1)C[C@@H]1CC[C@@H]2N1C(=O)Cn1ccnc1
InChIInChI=1S/C15H17N5O/c1-10-17-7-12-13(18-10)6-11-2-3-14(12)20(11)15(21)8-19-5-4-16-9-19/h4-5,7,9,11,14H,2-3,6,8H2,1H3/t11-,14-/m0/s1
InChIKeyOYBZPAYDWKEGFM-FZMZJTMJSA-N
MW283.33 g/mol
LogP1.27
Rot. Bonds2

About 2-imidazol-1-yl-1-[(1S,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone

2-imidazol-1-yl-1-[(1S,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone (PubChem CID 98078208) has the molecular formula C15H17N5O and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-imidazol-1-yl-1-[(1S,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone.

Molecular Properties

Compound Name2-imidazol-1-yl-1-[(1S,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
PubChem CID98078208
Molecular FormulaC15H17N5O
Molecular Weight283.33 g/mol
Exact Mass283.14
IUPAC Name2-imidazol-1-yl-1-[(1S,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
SMILESCc1ncc2c(n1)C[C@@H]1CC[C@@H]2N1C(=O)Cn1ccnc1
InChIInChI=1S/C15H17N5O/c1-10-17-7-12-13(18-10)6-11-2-3-14(12)20(11)15(21)8-19-5-4-16-9-19/h4-5,7,9,11,14H,2-3,6,8H2,1H3/t11-,14-/m0/s1
InChIKeyOYBZPAYDWKEGFM-FZMZJTMJSA-N
XLogP1.27
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-imidazol-1-yl-1-[(1S,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone with MolForge

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Related Compounds

3-(4-methoxyphenyl)-1-(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one
CID 156610010
N-cyclopentyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 156610085
[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(1-phenylcyclopropyl)methanone
CID 110196643
N-[(4-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 156610102
N-(2-fluorophenyl)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 156609989
(1R,9S)-N-(4-methoxy-2-methylphenyl)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 110196663
(3-fluoro-4-methoxyphenyl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
CID 110196614
1-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-3-pyrazol-1-ylpropan-1-one
CID 110212965
2-cyclopentylsulfanyl-1-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
CID 124760887
(1S,9S)-5-methyl-12-[(6-methyl-2-pyridinyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 124796303
5-methyl-12-(quinolin-8-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 110220973
1-[(1S,9R)-5-[(3S)-3-hydroxypiperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95794802

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-1-[(1S,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The IUPAC name of 2-imidazol-1-yl-1-[(1S,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone (CID 98078208) is 2-imidazol-1-yl-1-[(1S,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone.
What is the SMILES notation for 2-imidazol-1-yl-1-[(1S,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The canonical SMILES for 2-imidazol-1-yl-1-[(1S,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone is Cc1ncc2c(n1)C[C@@H]1CC[C@@H]2N1C(=O)Cn1ccnc1.
What is the InChIKey of 2-imidazol-1-yl-1-[(1S,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The InChIKey is OYBZPAYDWKEGFM-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H17N5O/c1-10-17-7-12-13(18-10)6-11-2-3-14(12)20(11)15(21)8-19-5-4-16-9-19/h4-5,7,9,11,14H,2-3,6,8H2,1H3/t11-,14-/m0/s1.
What are the key properties of 2-imidazol-1-yl-1-[(1S,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
2-imidazol-1-yl-1-[(1S,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone has a molecular weight of 283.33 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-1-[(1S,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone is sourced from PubChem (CID 98078208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).