(1S,5R)-3-[2-(1H-benzimidazol-2-yl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C20H24N4O2 — CID 70730780

IUPAC(1S,5R)-3-[2-(1H-benzimidazol-2-yl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C(Cc1nc2ccccc2[nH]1)N1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2=O
InChIInChI=1S/C20H24N4O2/c25-19(9-18-21-16-3-1-2-4-17(16)22-18)23-11-14-7-8-15(12-23)24(20(14)26)10-13-5-6-13/h1-4,13-15H,5-12H2,(H,21,22)/t14-,15+/m0/s1
InChIKeyIEVADYFOWZUGMK-LSDHHAIUSA-N
MW352.44 g/mol
LogP1.96
Rot. Bonds4

About (1S,5R)-3-[2-(1H-benzimidazol-2-yl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-[2-(1H-benzimidazol-2-yl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70730780) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (1S,5R)-3-[2-(1H-benzimidazol-2-yl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-[2-(1H-benzimidazol-2-yl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70730780
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name(1S,5R)-3-[2-(1H-benzimidazol-2-yl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C(Cc1nc2ccccc2[nH]1)N1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2=O
InChIInChI=1S/C20H24N4O2/c25-19(9-18-21-16-3-1-2-4-17(16)22-18)23-11-14-7-8-15(12-23)24(20(14)26)10-13-5-6-13/h1-4,13-15H,5-12H2,(H,21,22)/t14-,15+/m0/s1
InChIKeyIEVADYFOWZUGMK-LSDHHAIUSA-N
XLogP1.96
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
CID 121499720
(1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 135092248
(1R,5S)-6-(cyclobutylmethyl)-3-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 137247626
2-(1H-benzimidazol-2-yl)-1-[(4S)-4-methylazepan-1-yl]ethanone
CID 126432563
2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]ethanone
CID 126439280
2-(1H-benzimidazol-2-yl)-1-[4-(2-cyclobutylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone
CID 42276477
4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxylic acid
CID 67434741
4-(1H-benzimidazol-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 18378994
5-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 70787291
(4S)-4-(1H-benzimidazol-2-yl)-1-(cyclopropylmethyl)pyrrolidin-2-one
CID 40713858
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2-(1H-benzimidazol-2-yl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-[2-(1H-benzimidazol-2-yl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70730780) is (1S,5R)-3-[2-(1H-benzimidazol-2-yl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-[2-(1H-benzimidazol-2-yl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-[2-(1H-benzimidazol-2-yl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C(Cc1nc2ccccc2[nH]1)N1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2=O.
What is the InChIKey of (1S,5R)-3-[2-(1H-benzimidazol-2-yl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is IEVADYFOWZUGMK-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H24N4O2/c25-19(9-18-21-16-3-1-2-4-17(16)22-18)23-11-14-7-8-15(12-23)24(20(14)26)10-13-5-6-13/h1-4,13-15H,5-12H2,(H,21,22)/t14-,15+/m0/s1.
What are the key properties of (1S,5R)-3-[2-(1H-benzimidazol-2-yl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-[2-(1H-benzimidazol-2-yl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 352.44 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-(1H-benzimidazol-2-yl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70730780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).