(1S,5S)-9-(1-methylimidazol-2-yl)-3-(quinoxalin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol

C21H25N5O — CID 98064363

IUPAC(1S,5S)-9-(1-methylimidazol-2-yl)-3-(quinoxalin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCn1ccnc1C1(O)[C@H]2CCC[C@H]1CN(Cc1cnc3ccccc3n1)C2
InChIInChI=1S/C21H25N5O/c1-25-10-9-22-20(25)21(27)15-5-4-6-16(21)13-26(12-15)14-17-11-23-18-7-2-3-8-19(18)24-17/h2-3,7-11,15-16,27H,4-6,12-14H2,1H3/t15-,16-/m0/s1
InChIKeyRAEJCDMNWGVABG-HOTGVXAUSA-N
MW363.46 g/mol
LogP2.48
Rot. Bonds3

About (1S,5S)-9-(1-methylimidazol-2-yl)-3-(quinoxalin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol

(1S,5S)-9-(1-methylimidazol-2-yl)-3-(quinoxalin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 98064363) has the molecular formula C21H25N5O and a molecular weight of 363.46 g/mol. Its IUPAC name is (1S,5S)-9-(1-methylimidazol-2-yl)-3-(quinoxalin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1S,5S)-9-(1-methylimidazol-2-yl)-3-(quinoxalin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID98064363
Molecular FormulaC21H25N5O
Molecular Weight363.46 g/mol
Exact Mass363.21
IUPAC Name(1S,5S)-9-(1-methylimidazol-2-yl)-3-(quinoxalin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCn1ccnc1C1(O)[C@H]2CCC[C@H]1CN(Cc1cnc3ccccc3n1)C2
InChIInChI=1S/C21H25N5O/c1-25-10-9-22-20(25)21(27)15-5-4-6-16(21)13-26(12-15)14-17-11-23-18-7-2-3-8-19(18)24-17/h2-3,7-11,15-16,27H,4-6,12-14H2,1H3/t15-,16-/m0/s1
InChIKeyRAEJCDMNWGVABG-HOTGVXAUSA-N
XLogP2.48
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-methyl-1-benzofuran-2-yl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 46967614
(1R,5R)-9-(1-methylimidazol-2-yl)-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064278
3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 46956057
9-(1-methylimidazol-2-yl)-3-[(3-pyrimidin-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 46967613
3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216594
(1R,5S)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 92600609
2-[(4-methylpiperazin-1-yl)methyl]quinoxaline
CID 173270392
(1R,5R)-9-(1-benzylimidazol-2-yl)-3-[(4-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064384
(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064186
(1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064187
(1S,5S)-9-(3-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064055
(1S,5S)-9-(1-benzylimidazol-2-yl)-3-[(3-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064387

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-9-(1-methylimidazol-2-yl)-3-(quinoxalin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1S,5S)-9-(1-methylimidazol-2-yl)-3-(quinoxalin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol (CID 98064363) is (1S,5S)-9-(1-methylimidazol-2-yl)-3-(quinoxalin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1S,5S)-9-(1-methylimidazol-2-yl)-3-(quinoxalin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1S,5S)-9-(1-methylimidazol-2-yl)-3-(quinoxalin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol is Cn1ccnc1C1(O)[C@H]2CCC[C@H]1CN(Cc1cnc3ccccc3n1)C2.
What is the InChIKey of (1S,5S)-9-(1-methylimidazol-2-yl)-3-(quinoxalin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is RAEJCDMNWGVABG-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H25N5O/c1-25-10-9-22-20(25)21(27)15-5-4-6-16(21)13-26(12-15)14-17-11-23-18-7-2-3-8-19(18)24-17/h2-3,7-11,15-16,27H,4-6,12-14H2,1H3/t15-,16-/m0/s1.
What are the key properties of (1S,5S)-9-(1-methylimidazol-2-yl)-3-(quinoxalin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol?
(1S,5S)-9-(1-methylimidazol-2-yl)-3-(quinoxalin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 363.46 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-9-(1-methylimidazol-2-yl)-3-(quinoxalin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 98064363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).