(2-methyl-3H-benzimidazol-5-yl)-[(1S,5S)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

C22H25N5O — CID 133119419

IUPAC(2-methyl-3H-benzimidazol-5-yl)-[(1S,5S)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCc1nc2ccc(C(=O)N3C[C@H]4CC[C@@H](C3)N(Cc3ccccn3)C4)cc2[nH]1
InChIInChI=1S/C22H25N5O/c1-15-24-20-8-6-17(10-21(20)25-15)22(28)27-12-16-5-7-19(14-27)26(11-16)13-18-4-2-3-9-23-18/h2-4,6,8-10,16,19H,5,7,11-14H2,1H3,(H,24,25)/t16-,19-/m0/s1
InChIKeyBZTLTNYKJZJJIK-LPHOPBHVSA-N
MW375.48 g/mol
LogP3.00
Rot. Bonds3

About (2-methyl-3H-benzimidazol-5-yl)-[(1S,5S)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

(2-methyl-3H-benzimidazol-5-yl)-[(1S,5S)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (PubChem CID 133119419) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is (2-methyl-3H-benzimidazol-5-yl)-[(1S,5S)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.

Molecular Properties

Compound Name(2-methyl-3H-benzimidazol-5-yl)-[(1S,5S)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
PubChem CID133119419
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name(2-methyl-3H-benzimidazol-5-yl)-[(1S,5S)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCc1nc2ccc(C(=O)N3C[C@H]4CC[C@@H](C3)N(Cc3ccccn3)C4)cc2[nH]1
InChIInChI=1S/C22H25N5O/c1-15-24-20-8-6-17(10-21(20)25-15)22(28)27-12-16-5-7-19(14-27)26(11-16)13-18-4-2-3-9-23-18/h2-4,6,8-10,16,19H,5,7,11-14H2,1H3,(H,24,25)/t16-,19-/m0/s1
InChIKeyBZTLTNYKJZJJIK-LPHOPBHVSA-N
XLogP3.00
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-quinolin-6-ylmethanone
CID 72898202
(2-methyl-1-benzofuran-5-yl)-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72934147
2,3-dihydro-1H-inden-5-yl-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72855146
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-quinoxalin-6-ylmethanone
CID 72881858
(3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 133112556
(1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72913773
(2-methyl-3H-benzimidazol-5-yl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 110814093
[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 126891939
2-(2-chlorophenyl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 72916775
1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 110089596
(3R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 125025602
(2-amino-4-pyridinyl)-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72866577

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3H-benzimidazol-5-yl)-[(1S,5S)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The IUPAC name of (2-methyl-3H-benzimidazol-5-yl)-[(1S,5S)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (CID 133119419) is (2-methyl-3H-benzimidazol-5-yl)-[(1S,5S)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.
What is the SMILES notation for (2-methyl-3H-benzimidazol-5-yl)-[(1S,5S)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The canonical SMILES for (2-methyl-3H-benzimidazol-5-yl)-[(1S,5S)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is Cc1nc2ccc(C(=O)N3C[C@H]4CC[C@@H](C3)N(Cc3ccccn3)C4)cc2[nH]1.
What is the InChIKey of (2-methyl-3H-benzimidazol-5-yl)-[(1S,5S)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The InChIKey is BZTLTNYKJZJJIK-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H25N5O/c1-15-24-20-8-6-17(10-21(20)25-15)22(28)27-12-16-5-7-19(14-27)26(11-16)13-18-4-2-3-9-23-18/h2-4,6,8-10,16,19H,5,7,11-14H2,1H3,(H,24,25)/t16-,19-/m0/s1.
What are the key properties of (2-methyl-3H-benzimidazol-5-yl)-[(1S,5S)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
(2-methyl-3H-benzimidazol-5-yl)-[(1S,5S)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone has a molecular weight of 375.48 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3H-benzimidazol-5-yl)-[(1S,5S)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is sourced from PubChem (CID 133119419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).