2-[(1S,5R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

C21H27N5O3 — CID 72868046

IUPAC2-[(1S,5R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CCc1nc3ccccc3[nH]1)C2
InChIInChI=1S/C21H27N5O3/c1-24(2)20(28)13-26-15-8-7-14(21(26)29)11-25(12-15)19(27)10-9-18-22-16-5-3-4-6-17(16)23-18/h3-6,14-15H,7-13H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyRHLGUFWDTHADLK-LSDHHAIUSA-N
MW397.48 g/mol
LogP1.03
Rot. Bonds5

About 2-[(1S,5R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

2-[(1S,5R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide (PubChem CID 72868046) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1S,5R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
PubChem CID72868046
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name2-[(1S,5R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CCc1nc3ccccc3[nH]1)C2
InChIInChI=1S/C21H27N5O3/c1-24(2)20(28)13-26-15-8-7-14(21(26)29)11-25(12-15)19(27)10-9-18-22-16-5-3-4-6-17(16)23-18/h3-6,14-15H,7-13H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyRHLGUFWDTHADLK-LSDHHAIUSA-N
XLogP1.03
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-3-[2-(1H-benzimidazol-2-yl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70730780
2-[(1R,5S)-3-[3-(4-chlorophenyl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 133116033
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
ethyl (3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidine-3-carboxylate
CID 40512693
3-(1H-benzimidazol-2-yl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 154735503
4-[(3S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136722535
(1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 135092248
3-[(3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 95218585
1-[3-(1H-benzimidazol-2-yl)propanoyl]pyrrolidine-3-sulfonamide
CID 154738785
2-[(1R,5S)-3-(2-ethoxypyridine-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 133133507
3-(1H-benzimidazol-2-yl)-1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 125021533
3-(1H-benzimidazol-2-yl)-1-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidin-1-yl]propan-1-one
CID 125017351

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1S,5R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide (CID 72868046) is 2-[(1S,5R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1S,5R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1S,5R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CCc1nc3ccccc3[nH]1)C2.
What is the InChIKey of 2-[(1S,5R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The InChIKey is RHLGUFWDTHADLK-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-24(2)20(28)13-26-15-8-7-14(21(26)29)11-25(12-15)19(27)10-9-18-22-16-5-3-4-6-17(16)23-18/h3-6,14-15H,7-13H2,1-2H3,(H,22,23)/t14-,15+/m0/s1.
What are the key properties of 2-[(1S,5R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
2-[(1S,5R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide has a molecular weight of 397.48 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 72868046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).