(1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-7-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane

C19H22N6O — CID 137336887

IUPAC(1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-7-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESc1ccc2[nH]c(CN3C[C@H]4COC[C@@H]3CN(c3cnccn3)C4)nc2c1
InChIInChI=1S/C19H22N6O/c1-2-4-17-16(3-1)22-18(23-17)11-24-8-14-9-25(10-15(24)13-26-12-14)19-7-20-5-6-21-19/h1-7,14-15H,8-13H2,(H,22,23)/t14-,15+/m1/s1
InChIKeyJAUXQEWXTYKQGY-CABCVRRESA-N
MW350.43 g/mol
LogP1.69
Rot. Bonds3

About (1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-7-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane

(1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-7-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 137336887) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is (1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-7-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-7-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID137336887
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name(1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-7-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESc1ccc2[nH]c(CN3C[C@H]4COC[C@@H]3CN(c3cnccn3)C4)nc2c1
InChIInChI=1S/C19H22N6O/c1-2-4-17-16(3-1)22-18(23-17)11-24-8-14-9-25(10-15(24)13-26-12-14)19-7-20-5-6-21-19/h1-7,14-15H,8-13H2,(H,22,23)/t14-,15+/m1/s1
InChIKeyJAUXQEWXTYKQGY-CABCVRRESA-N
XLogP1.69
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,5R)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane
CID 70769345
2-[[3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-benzimidazole
CID 175651469
2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzimidazole
CID 11300847
2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole
CID 126893848
N-(1H-benzimidazol-2-yl)-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 38790029
2-[(2-phenylpyrrolidin-1-yl)methyl]-1H-benzimidazole
CID 175651550
(1R,5R)-6-[(8-methoxy-2H-chromen-3-yl)methyl]-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane
CID 72869800
(4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 68945912
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(1-pyrazin-2-ylpiperidin-4-yl)methanone
CID 134053570
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
2-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]-1H-benzimidazole
CID 45199332
3-oxo-N-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-4H-quinoxaline-2-carboxamide
CID 99932155

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-7-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-7-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 137336887) is (1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-7-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-7-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-7-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane is c1ccc2[nH]c(CN3C[C@H]4COC[C@@H]3CN(c3cnccn3)C4)nc2c1.
What is the InChIKey of (1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-7-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is JAUXQEWXTYKQGY-CABCVRRESA-N. The full InChI is InChI=1S/C19H22N6O/c1-2-4-17-16(3-1)22-18(23-17)11-24-8-14-9-25(10-15(24)13-26-12-14)19-7-20-5-6-21-19/h1-7,14-15H,8-13H2,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of (1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-7-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
(1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-7-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane has a molecular weight of 350.43 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-7-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 137336887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).