(13S)-13-(2-ethyl-5-methyl-1H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

C17H20N6O — CID 136810313

IUPAC(13S)-13-(2-ethyl-5-methyl-1H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
SMILESCCc1nc([C@H]2CC(=O)Nc3nn4c(C)cc(C)nc4c32)c(C)[nH]1
InChIInChI=1S/C17H20N6O/c1-5-12-19-10(4)15(20-12)11-7-13(24)21-16-14(11)17-18-8(2)6-9(3)23(17)22-16/h6,11H,5,7H2,1-4H3,(H,19,20)(H,21,22,24)/t11-/m0/s1
InChIKeySZYXIKZZDZNFSX-NSHDSACASA-N
MW324.39 g/mol
LogP2.41
Rot. Bonds2

About (13S)-13-(2-ethyl-5-methyl-1H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

(13S)-13-(2-ethyl-5-methyl-1H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one (PubChem CID 136810313) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is (13S)-13-(2-ethyl-5-methyl-1H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one.

Molecular Properties

Compound Name(13S)-13-(2-ethyl-5-methyl-1H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
PubChem CID136810313
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name(13S)-13-(2-ethyl-5-methyl-1H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
SMILESCCc1nc([C@H]2CC(=O)Nc3nn4c(C)cc(C)nc4c32)c(C)[nH]1
InChIInChI=1S/C17H20N6O/c1-5-12-19-10(4)15(20-12)11-7-13(24)21-16-14(11)17-18-8(2)6-9(3)23(17)22-16/h6,11H,5,7H2,1-4H3,(H,19,20)(H,21,22,24)/t11-/m0/s1
InChIKeySZYXIKZZDZNFSX-NSHDSACASA-N
XLogP2.41
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (13S)-13-(2-ethyl-5-methyl-1H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one with MolForge

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Related Compounds

13-(1-ethylimidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 169416359
13-(2-chloro-4-fluorophenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 169413917
(13R)-13-benzyl-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 136697811
4,6-dimethyl-13-(1,2-thiazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one;formic acid
CID 171339199
13-(4-hydroxy-2-methoxyphenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 169418026
(13S)-4,6-dimethyl-13-(1-methylbenzotriazol-5-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 136882362
4-(2-ethyl-5-methyl-1H-imidazol-4-yl)-3-(furan-2-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 169419074
(4S)-4-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871388
4-(2-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135584742
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135889034
2-ethyl-4-(2,4,5-trimethylphenyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 169422316
(4R)-3-methyl-2-propyl-4-quinolin-8-yl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 136907532

Frequently Asked Questions

What is the IUPAC name of (13S)-13-(2-ethyl-5-methyl-1H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one?
The IUPAC name of (13S)-13-(2-ethyl-5-methyl-1H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one (CID 136810313) is (13S)-13-(2-ethyl-5-methyl-1H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one.
What is the SMILES notation for (13S)-13-(2-ethyl-5-methyl-1H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one?
The canonical SMILES for (13S)-13-(2-ethyl-5-methyl-1H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one is CCc1nc([C@H]2CC(=O)Nc3nn4c(C)cc(C)nc4c32)c(C)[nH]1.
What is the InChIKey of (13S)-13-(2-ethyl-5-methyl-1H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one?
The InChIKey is SZYXIKZZDZNFSX-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N6O/c1-5-12-19-10(4)15(20-12)11-7-13(24)21-16-14(11)17-18-8(2)6-9(3)23(17)22-16/h6,11H,5,7H2,1-4H3,(H,19,20)(H,21,22,24)/t11-/m0/s1.
What are the key properties of (13S)-13-(2-ethyl-5-methyl-1H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one?
(13S)-13-(2-ethyl-5-methyl-1H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one has a molecular weight of 324.39 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-(2-ethyl-5-methyl-1H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one is sourced from PubChem (CID 136810313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).