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

C22H30N2O4 — CID 6604720

IUPAC8-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@H]1COc2ccccc2O1
InChIInChI=1S/C22H30N2O4/c25-20-13-22(9-3-4-10-22)14-21(26)24(20)12-6-5-11-23-15-17-16-27-18-7-1-2-8-19(18)28-17/h1-2,7-8,17,23H,3-6,9-16H2/t17-/m0/s1
InChIKeyHCVRCHQFYYZPHT-KRWDZBQOSA-N
MW386.49 g/mol
LogP2.91
Rot. Bonds7

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

8-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 6604720) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 8-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID6604720
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name8-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@H]1COc2ccccc2O1
InChIInChI=1S/C22H30N2O4/c25-20-13-22(9-3-4-10-22)14-21(26)24(20)12-6-5-11-23-15-17-16-27-18-7-1-2-8-19(18)28-17/h1-2,7-8,17,23H,3-6,9-16H2/t17-/m0/s1
InChIKeyHCVRCHQFYYZPHT-KRWDZBQOSA-N
XLogP2.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.91
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Binospirone Mesylate
CID 71346
Binospirone
CID 60769
Acoxatrine
CID 68938
Mdl 72832
CID 182585
N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-phenylcyclopentanecarboxamide
CID 2836289
N-[2-(2-methoxyphenoxy)ethyl]cyclohexanecarboxamide
CID 2975398
1-acetyl-N-[2-(2-methoxyphenoxy)ethyl]piperidine-4-carboxamide
CID 9534152
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-morpholin-4-ylpropanamide
CID 2919134
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
Binospirone, (S)-
CID 6604719
N-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-ethyl}-2-(2-methoxy-phenyl)-acetamide
CID 10526357

Frequently Asked Questions

What is the IUPAC name of 8-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione (CID 6604720) is 8-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@H]1COc2ccccc2O1.
What is the InChIKey of 8-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is HCVRCHQFYYZPHT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N2O4/c25-20-13-22(9-3-4-10-22)14-21(26)24(20)12-6-5-11-23-15-17-16-27-18-7-1-2-8-19(18)28-17/h1-2,7-8,17,23H,3-6,9-16H2/t17-/m0/s1.
What are the key properties of 8-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 386.49 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 6604720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).