3-(3,5-dimethylpyrazol-1-yl)-1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

C20H30N6O — CID 133119818

IUPAC3-(3,5-dimethylpyrazol-1-yl)-1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2C[C@@H]3CC[C@H]2CN(Cc2nc[nH]c2C)C3)n1
InChIInChI=1S/C20H30N6O/c1-14-8-15(2)26(23-14)7-6-20(27)25-10-17-4-5-18(25)11-24(9-17)12-19-16(3)21-13-22-19/h8,13,17-18H,4-7,9-12H2,1-3H3,(H,21,22)/t17-,18+/m1/s1
InChIKeyHARUKHNNQJXNQT-MSOLQXFVSA-N
MW370.50 g/mol
LogP2.04
Rot. Bonds5

About 3-(3,5-dimethylpyrazol-1-yl)-1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

3-(3,5-dimethylpyrazol-1-yl)-1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (PubChem CID 133119818) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
PubChem CID133119818
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2C[C@@H]3CC[C@H]2CN(Cc2nc[nH]c2C)C3)n1
InChIInChI=1S/C20H30N6O/c1-14-8-15(2)26(23-14)7-6-20(27)25-10-17-4-5-18(25)11-24(9-17)12-19-16(3)21-13-22-19/h8,13,17-18H,4-7,9-12H2,1-3H3,(H,21,22)/t17-,18+/m1/s1
InChIKeyHARUKHNNQJXNQT-MSOLQXFVSA-N
XLogP2.04
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (CID 133119818) is 3-(3,5-dimethylpyrazol-1-yl)-1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is Cc1cc(C)n(CCC(=O)N2C[C@@H]3CC[C@H]2CN(Cc2nc[nH]c2C)C3)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The InChIKey is HARUKHNNQJXNQT-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H30N6O/c1-14-8-15(2)26(23-14)7-6-20(27)25-10-17-4-5-18(25)11-24(9-17)12-19-16(3)21-13-22-19/h8,13,17-18H,4-7,9-12H2,1-3H3,(H,21,22)/t17-,18+/m1/s1.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
3-(3,5-dimethylpyrazol-1-yl)-1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one has a molecular weight of 370.50 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is sourced from PubChem (CID 133119818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).