1-[3-(3H-benzimidazole-5-carbonyl)-3,6-diazabicyclo[3.2.1]octan-6-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one

C21H24N6O2 — CID 167749364

IUPAC1-[3-(3H-benzimidazole-5-carbonyl)-3,6-diazabicyclo[3.2.1]octan-6-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
SMILESCC(Cn1cccn1)C(=O)N1CC2CC1CN(C(=O)c1ccc3nc[nH]c3c1)C2
InChIInChI=1S/C21H24N6O2/c1-14(9-26-6-2-5-24-26)20(28)27-11-15-7-17(27)12-25(10-15)21(29)16-3-4-18-19(8-16)23-13-22-18/h2-6,8,13-15,17H,7,9-12H2,1H3,(H,22,23)
InChIKeyDAPPKHQXTHNQLH-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.77
Rot. Bonds4

About 1-[3-(3H-benzimidazole-5-carbonyl)-3,6-diazabicyclo[3.2.1]octan-6-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one

1-[3-(3H-benzimidazole-5-carbonyl)-3,6-diazabicyclo[3.2.1]octan-6-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one (PubChem CID 167749364) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[3-(3H-benzimidazole-5-carbonyl)-3,6-diazabicyclo[3.2.1]octan-6-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[3-(3H-benzimidazole-5-carbonyl)-3,6-diazabicyclo[3.2.1]octan-6-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
PubChem CID167749364
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name1-[3-(3H-benzimidazole-5-carbonyl)-3,6-diazabicyclo[3.2.1]octan-6-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
SMILESCC(Cn1cccn1)C(=O)N1CC2CC1CN(C(=O)c1ccc3nc[nH]c3c1)C2
InChIInChI=1S/C21H24N6O2/c1-14(9-26-6-2-5-24-26)20(28)27-11-15-7-17(27)12-25(10-15)21(29)16-3-4-18-19(8-16)23-13-22-18/h2-6,8,13-15,17H,7,9-12H2,1H3,(H,22,23)
InChIKeyDAPPKHQXTHNQLH-UHFFFAOYSA-N
XLogP1.77
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3H-benzimidazole-5-carbonyl)-3,6-diazabicyclo[3.2.1]octan-6-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[3-(3H-benzimidazole-5-carbonyl)-3,6-diazabicyclo[3.2.1]octan-6-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one (CID 167749364) is 1-[3-(3H-benzimidazole-5-carbonyl)-3,6-diazabicyclo[3.2.1]octan-6-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[3-(3H-benzimidazole-5-carbonyl)-3,6-diazabicyclo[3.2.1]octan-6-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[3-(3H-benzimidazole-5-carbonyl)-3,6-diazabicyclo[3.2.1]octan-6-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one is CC(Cn1cccn1)C(=O)N1CC2CC1CN(C(=O)c1ccc3nc[nH]c3c1)C2.
What is the InChIKey of 1-[3-(3H-benzimidazole-5-carbonyl)-3,6-diazabicyclo[3.2.1]octan-6-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The InChIKey is DAPPKHQXTHNQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-14(9-26-6-2-5-24-26)20(28)27-11-15-7-17(27)12-25(10-15)21(29)16-3-4-18-19(8-16)23-13-22-18/h2-6,8,13-15,17H,7,9-12H2,1H3,(H,22,23).
What are the key properties of 1-[3-(3H-benzimidazole-5-carbonyl)-3,6-diazabicyclo[3.2.1]octan-6-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
1-[3-(3H-benzimidazole-5-carbonyl)-3,6-diazabicyclo[3.2.1]octan-6-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one has a molecular weight of 392.46 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3H-benzimidazole-5-carbonyl)-3,6-diazabicyclo[3.2.1]octan-6-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 167749364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).