8-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]-8-azaspiro[4.5]decane-7,9-dione

C20H26N2O4 — CID 6604719

IUPAC8-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCNC[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2/t15-/m0/s1
InChIKeyBVMYCHKQPGEOSI-HNNXBMFYSA-N
MW358.44 g/mol
LogP2.13
Rot. Bonds5

About 8-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]-8-azaspiro[4.5]decane-7,9-dione

8-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 6604719) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 8-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID6604719
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name8-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCNC[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2/t15-/m0/s1
InChIKeyBVMYCHKQPGEOSI-HNNXBMFYSA-N
XLogP2.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Binospirone Mesylate
CID 71346
Binospirone
CID 60769
Mdl 72832
CID 182585
Tocris-0412
CID 6604720
N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-phenylcyclopentanecarboxamide
CID 2836289
8-[4-(2,3-Dihydrobenzo[h][1,4]benzodioxin-2-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 13673326
N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)acetamide
CID 3239957
8-{2-[2-(2-Methoxy-phenoxy)-ethylamino]-ethyl}-8-aza-spiro[4.5]decane-7,9-dione
CID 11279872
8-(2-{[2-(2-Methoxy-phenoxy)-ethyl]-methyl-amino}-ethyl)-8-aza-spiro[4.5]decane-7,9-dione
CID 11485631
8-[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 23786480
8-[4-(2,3-Dihydrobenzo[g][1,4]benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 44267835
8-[4-(2,3-Dihydrobenzo[f][1,4]benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 44267852

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]-8-azaspiro[4.5]decane-7,9-dione (CID 6604719) is 8-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1CCNC[C@H]1COc2ccccc2O1.
What is the InChIKey of 8-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is BVMYCHKQPGEOSI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2/t15-/m0/s1.
What are the key properties of 8-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 358.44 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 6604719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).