(2S,6S)-4-(1H-benzimidazol-2-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane

C16H21N3O2 — CID 124887240

IUPAC(2S,6S)-4-(1H-benzimidazol-2-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane
SMILESC[C@H]1CN(c2nc3ccccc3[nH]2)C[C@]2(CCCOC2)O1
InChIInChI=1S/C16H21N3O2/c1-12-9-19(10-16(21-12)7-4-8-20-11-16)15-17-13-5-2-3-6-14(13)18-15/h2-3,5-6,12H,4,7-11H2,1H3,(H,17,18)/t12-,16-/m0/s1
InChIKeyFHHIAEJOTOZMQK-LRDDRELGSA-N
MW287.36 g/mol
LogP2.34
Rot. Bonds1

About (2S,6S)-4-(1H-benzimidazol-2-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane

(2S,6S)-4-(1H-benzimidazol-2-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane (PubChem CID 124887240) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S,6S)-4-(1H-benzimidazol-2-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(2S,6S)-4-(1H-benzimidazol-2-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane
PubChem CID124887240
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(2S,6S)-4-(1H-benzimidazol-2-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane
SMILESC[C@H]1CN(c2nc3ccccc3[nH]2)C[C@]2(CCCOC2)O1
InChIInChI=1S/C16H21N3O2/c1-12-9-19(10-16(21-12)7-4-8-20-11-16)15-17-13-5-2-3-6-14(13)18-15/h2-3,5-6,12H,4,7-11H2,1H3,(H,17,18)/t12-,16-/m0/s1
InChIKeyFHHIAEJOTOZMQK-LRDDRELGSA-N
XLogP2.34
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2S,6S)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]pyridine-2-carbonitrile
CID 124887089
6-methyl-8-(1-methylbenzimidazol-2-yl)-5-oxa-8-azaspiro[3.5]nonane
CID 138001217
[4-(1H-benzimidazol-2-yl)-6-methylmorpholin-2-yl]methanol
CID 102935152
2-[(3S)-3-methylpiperidin-1-yl]-1H-benzimidazole
CID 94217972
2-(5-azaspiro[2.5]octan-5-yl)-1H-benzimidazole
CID 133481137
1-(1H-benzimidazol-2-yl)-3-methylpiperidin-3-ol
CID 113343734
2-[4-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]-1H-benzimidazole
CID 75435540
[1-(1H-benzimidazol-2-yl)-3-methylpiperidin-3-yl]methanol
CID 133411172
4-(1H-benzimidazol-2-yl)-2-methyl-2-phenylmorpholine
CID 133410916
2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]-1H-benzimidazole
CID 133410388
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-(3-methyloxetan-3-yl)methanone
CID 146022449
2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole
CID 10704647

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-4-(1H-benzimidazol-2-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane?
The IUPAC name of (2S,6S)-4-(1H-benzimidazol-2-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane (CID 124887240) is (2S,6S)-4-(1H-benzimidazol-2-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for (2S,6S)-4-(1H-benzimidazol-2-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane?
The canonical SMILES for (2S,6S)-4-(1H-benzimidazol-2-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane is C[C@H]1CN(c2nc3ccccc3[nH]2)C[C@]2(CCCOC2)O1.
What is the InChIKey of (2S,6S)-4-(1H-benzimidazol-2-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane?
The InChIKey is FHHIAEJOTOZMQK-LRDDRELGSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12-9-19(10-16(21-12)7-4-8-20-11-16)15-17-13-5-2-3-6-14(13)18-15/h2-3,5-6,12H,4,7-11H2,1H3,(H,17,18)/t12-,16-/m0/s1.
What are the key properties of (2S,6S)-4-(1H-benzimidazol-2-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane?
(2S,6S)-4-(1H-benzimidazol-2-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane has a molecular weight of 287.36 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-4-(1H-benzimidazol-2-yl)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 124887240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).