3H-benzimidazol-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone

C22H30N4O — CID 166624293

IUPAC3H-benzimidazol-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
SMILESCCC[C@H]1CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4ccc5nc[nH]c5c4)C3)CN12
InChIInChI=1S/C22H30N4O/c1-2-4-18-5-3-6-21-17-9-15(12-26(18)21)11-25(13-17)22(27)16-7-8-19-20(10-16)24-14-23-19/h7-8,10,14-15,17-18,21H,2-6,9,11-13H2,1H3,(H,23,24)/t15-,17+,18-,21-/m0/s1
InChIKeyOQAKAJPLLCZZLT-DKXUYOFUSA-N
MW366.51 g/mol
LogP3.68
Rot. Bonds3

About 3H-benzimidazol-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone

3H-benzimidazol-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone (PubChem CID 166624293) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
PubChem CID166624293
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name3H-benzimidazol-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
SMILESCCC[C@H]1CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4ccc5nc[nH]c5c4)C3)CN12
InChIInChI=1S/C22H30N4O/c1-2-4-18-5-3-6-21-17-9-15(12-26(18)21)11-25(13-17)22(27)16-7-8-19-20(10-16)24-14-23-19/h7-8,10,14-15,17-18,21H,2-6,9,11-13H2,1H3,(H,23,24)/t15-,17+,18-,21-/m0/s1
InChIKeyOQAKAJPLLCZZLT-DKXUYOFUSA-N
XLogP3.68
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2,3-dihydroinden-1-one
CID 166615705
(4,6-dimethylpyrimidin-5-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;formic acid
CID 171710484
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 166618315
(1R,2S,8S,11R,16S)-18-(3H-benzimidazole-5-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154822485
3H-benzimidazol-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 43421691
2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 166616740
(3-aminopiperidin-1-yl)-(3H-benzimidazol-5-yl)methanone
CID 61296468
3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone
CID 65282069
(2R)-2-amino-3-phenyl-1-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166614908
3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810196
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
3H-benzimidazol-5-yl-(3,4-dimethylpiperazin-1-yl)methanone
CID 63605111

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone (CID 166624293) is 3H-benzimidazol-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone is CCC[C@H]1CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4ccc5nc[nH]c5c4)C3)CN12.
What is the InChIKey of 3H-benzimidazol-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone?
The InChIKey is OQAKAJPLLCZZLT-DKXUYOFUSA-N. The full InChI is InChI=1S/C22H30N4O/c1-2-4-18-5-3-6-21-17-9-15(12-26(18)21)11-25(13-17)22(27)16-7-8-19-20(10-16)24-14-23-19/h7-8,10,14-15,17-18,21H,2-6,9,11-13H2,1H3,(H,23,24)/t15-,17+,18-,21-/m0/s1.
What are the key properties of 3H-benzimidazol-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone?
3H-benzimidazol-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone has a molecular weight of 366.51 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone is sourced from PubChem (CID 166624293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).