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

C17H24N6O — CID 72844333

IUPAC[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1cnn(C)c1)C2
InChIInChI=1S/C17H24N6O/c1-12-16(19-11-18-12)10-22-6-13-3-4-15(9-22)23(7-13)17(24)14-5-20-21(2)8-14/h5,8,11,13,15H,3-4,6-7,9-10H2,1-2H3,(H,18,19)/t13-,15+/m0/s1
InChIKeyJGNBFPLSLQVZFM-DZGCQCFKSA-N
MW328.42 g/mol
LogP1.19
Rot. Bonds3

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

[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 72844333) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is [(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID72844333
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1cnn(C)c1)C2
InChIInChI=1S/C17H24N6O/c1-12-16(19-11-18-12)10-22-6-13-3-4-15(9-22)23(7-13)17(24)14-5-20-21(2)8-14/h5,8,11,13,15H,3-4,6-7,9-10H2,1-2H3,(H,18,19)/t13-,15+/m0/s1
InChIKeyJGNBFPLSLQVZFM-DZGCQCFKSA-N
XLogP1.19
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methylpyrazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methylpyrazol-4-yl)methanone (CID 72844333) is [(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methylpyrazol-4-yl)methanone is Cc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1cnn(C)c1)C2.
What is the InChIKey of [(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is JGNBFPLSLQVZFM-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H24N6O/c1-12-16(19-11-18-12)10-22-6-13-3-4-15(9-22)23(7-13)17(24)14-5-20-21(2)8-14/h5,8,11,13,15H,3-4,6-7,9-10H2,1-2H3,(H,18,19)/t13-,15+/m0/s1.
What are the key properties of [(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methylpyrazol-4-yl)methanone?
[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 328.42 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 72844333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).