3-(3,5-dimethyl-1H-pyrazol-4-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 133127831

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1C[C@@H]2CC[C@H]1CN(Cc1nc[nH]c1C)C2
InChIInChI=1S/C20H30N6O/c1-13-18(14(2)24-23-13)6-7-20(27)26-9-16-4-5-17(26)10-25(8-16)11-19-15(3)21-12-22-19/h12,16-17H,4-11H2,1-3H3,(H,21,22)(H,23,24)/t16-,17+/m1/s1
InChIKeyGZSIHDPBAYJVIK-SJORKVTESA-N
MW370.50 g/mol
LogP2.11
Rot. Bonds5

About 3-(3,5-dimethyl-1H-pyrazol-4-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-dimethyl-1H-pyrazol-4-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 133127831) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-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-dimethyl-1H-pyrazol-4-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 CID133127831
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1C[C@@H]2CC[C@H]1CN(Cc1nc[nH]c1C)C2
InChIInChI=1S/C20H30N6O/c1-13-18(14(2)24-23-13)6-7-20(27)26-9-16-4-5-17(26)10-25(8-16)11-19-15(3)21-12-22-19/h12,16-17H,4-11H2,1-3H3,(H,21,22)(H,23,24)/t16-,17+/m1/s1
InChIKeyGZSIHDPBAYJVIK-SJORKVTESA-N
XLogP2.11
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-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-dimethyl-1H-pyrazol-4-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 133127831) is 3-(3,5-dimethyl-1H-pyrazol-4-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-dimethyl-1H-pyrazol-4-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-dimethyl-1H-pyrazol-4-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 Cc1n[nH]c(C)c1CCC(=O)N1C[C@@H]2CC[C@H]1CN(Cc1nc[nH]c1C)C2.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-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 GZSIHDPBAYJVIK-SJORKVTESA-N. The full InChI is InChI=1S/C20H30N6O/c1-13-18(14(2)24-23-13)6-7-20(27)26-9-16-4-5-17(26)10-25(8-16)11-19-15(3)21-12-22-19/h12,16-17H,4-11H2,1-3H3,(H,21,22)(H,23,24)/t16-,17+/m1/s1.
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-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-dimethyl-1H-pyrazol-4-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 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-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 133127831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).