(8S)-2-(1,3-benzodioxol-5-ylmethyl)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane

C18H26N2O3 — CID 124814715

IUPAC(8S)-2-(1,3-benzodioxol-5-ylmethyl)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane
SMILESCOC[C@H]1CCN(C)C2(C1)CN(Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C18H26N2O3/c1-19-6-5-15(10-21-2)8-18(19)11-20(12-18)9-14-3-4-16-17(7-14)23-13-22-16/h3-4,7,15H,5-6,8-13H2,1-2H3/t15-/m0/s1
InChIKeyCSALAQSYBVTRDT-HNNXBMFYSA-N
MW318.42 g/mol
LogP1.96
Rot. Bonds4

About (8S)-2-(1,3-benzodioxol-5-ylmethyl)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane

(8S)-2-(1,3-benzodioxol-5-ylmethyl)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane (PubChem CID 124814715) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (8S)-2-(1,3-benzodioxol-5-ylmethyl)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name(8S)-2-(1,3-benzodioxol-5-ylmethyl)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane
PubChem CID124814715
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(8S)-2-(1,3-benzodioxol-5-ylmethyl)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane
SMILESCOC[C@H]1CCN(C)C2(C1)CN(Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C18H26N2O3/c1-19-6-5-15(10-21-2)8-18(19)11-20(12-18)9-14-3-4-16-17(7-14)23-13-22-16/h3-4,7,15H,5-6,8-13H2,1-2H3/t15-/m0/s1
InChIKeyCSALAQSYBVTRDT-HNNXBMFYSA-N
XLogP1.96
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane
CID 133142916
(3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane
CID 97417981
(8R)-2-(1,3-benzodioxol-5-ylmethyl)-8-(2-methoxyethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 124789023
(4R,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
CID 97487085
(4S,5R)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
CID 97487490
2-[(2-fluorophenyl)methyl]-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155842720
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155833070
(3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 97450721
(3R)-8-(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 97450720
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine
CID 22115337
3-(benzhydryloxymethyl)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidine
CID 19004211

Frequently Asked Questions

What is the IUPAC name of (8S)-2-(1,3-benzodioxol-5-ylmethyl)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane?
The IUPAC name of (8S)-2-(1,3-benzodioxol-5-ylmethyl)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane (CID 124814715) is (8S)-2-(1,3-benzodioxol-5-ylmethyl)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane.
What is the SMILES notation for (8S)-2-(1,3-benzodioxol-5-ylmethyl)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane?
The canonical SMILES for (8S)-2-(1,3-benzodioxol-5-ylmethyl)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane is COC[C@H]1CCN(C)C2(C1)CN(Cc1ccc3c(c1)OCO3)C2.
What is the InChIKey of (8S)-2-(1,3-benzodioxol-5-ylmethyl)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane?
The InChIKey is CSALAQSYBVTRDT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-19-6-5-15(10-21-2)8-18(19)11-20(12-18)9-14-3-4-16-17(7-14)23-13-22-16/h3-4,7,15H,5-6,8-13H2,1-2H3/t15-/m0/s1.
What are the key properties of (8S)-2-(1,3-benzodioxol-5-ylmethyl)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane?
(8S)-2-(1,3-benzodioxol-5-ylmethyl)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane has a molecular weight of 318.42 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-(1,3-benzodioxol-5-ylmethyl)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane is sourced from PubChem (CID 124814715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).