(1R,9S)-5-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H28N6O — CID 172670317

IUPAC(1R,9S)-5-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCn1nc(C)c(Cn2ccnc2-c2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)c1C
InChIInChI=1S/C22H28N6O/c1-4-28-15(3)19(14(2)25-28)13-26-8-7-24-21(26)18-5-6-20-17-9-16(10-23-11-17)12-27(20)22(18)29/h5-8,16-17,23H,4,9-13H2,1-3H3/t16-,17+/m0/s1
InChIKeyKENNJBIDHWKUDT-DLBZAZTESA-N
MW392.51 g/mol
LogP2.30
Rot. Bonds4

About (1R,9S)-5-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172670317) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is (1R,9S)-5-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172670317
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name(1R,9S)-5-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCn1nc(C)c(Cn2ccnc2-c2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)c1C
InChIInChI=1S/C22H28N6O/c1-4-28-15(3)19(14(2)25-28)13-26-8-7-24-21(26)18-5-6-20-17-9-16(10-23-11-17)12-27(20)22(18)29/h5-8,16-17,23H,4,9-13H2,1-3H3/t16-,17+/m0/s1
InChIKeyKENNJBIDHWKUDT-DLBZAZTESA-N
XLogP2.30
TPSA69.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,9S)-5-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,9S)-5-[1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645956
(1R,9S)-5-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172661418
(1R,9S)-5-[1-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172662433
(1R,9S)-5-[1-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172911757
4-methoxy-N-methyl-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]imidazol-1-yl]benzamide;dihydrochloride
CID 172912923
(1R,9S)-11-[(3-fluoro-2-pyridinyl)methyl]-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172668469
(1R,9S)-5-(1-methylimidazol-2-yl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172663530
(1R,9S)-5-[[2-methoxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172657989
(1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 101094755
(1R,9S)-11-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172663748
(1R,9S)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896597
(1R,9R)-5-(1-methylimidazol-2-yl)-11-(1-methylimidazol-4-yl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172674432

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172670317) is (1R,9S)-5-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCn1nc(C)c(Cn2ccnc2-c2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)c1C.
What is the InChIKey of (1R,9S)-5-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is KENNJBIDHWKUDT-DLBZAZTESA-N. The full InChI is InChI=1S/C22H28N6O/c1-4-28-15(3)19(14(2)25-28)13-26-8-7-24-21(26)18-5-6-20-17-9-16(10-23-11-17)12-27(20)22(18)29/h5-8,16-17,23H,4,9-13H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of (1R,9S)-5-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 392.51 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172670317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).