(2S,6R,8R,11S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

C23H24N2O4 — CID 59144773

IUPAC(2S,6R,8R,11S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESO=C1[C@@H]2C3C=CC([C@H]4C=C[C@@H]34)[C@@H]2C(=O)N1CCNCC1COc2ccccc2O1
InChIInChI=1S/C23H24N2O4/c26-22-20-16-7-8-17(15-6-5-14(15)16)21(20)23(27)25(22)10-9-24-11-13-12-28-18-3-1-2-4-19(18)29-13/h1-8,13-17,20-21,24H,9-12H2/t13?,14-,15+,16?,17?,20-,21+
InChIKeyHUGAJZGIBOXXHF-FWKNTQIPSA-N
MW392.46 g/mol
LogP1.64
Rot. Bonds5

About (2S,6R,8R,11S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

(2S,6R,8R,11S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (PubChem CID 59144773) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is (2S,6R,8R,11S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.

Molecular Properties

Compound Name(2S,6R,8R,11S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
PubChem CID59144773
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name(2S,6R,8R,11S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESO=C1[C@@H]2C3C=CC([C@H]4C=C[C@@H]34)[C@@H]2C(=O)N1CCNCC1COc2ccccc2O1
InChIInChI=1S/C23H24N2O4/c26-22-20-16-7-8-17(15-6-5-14(15)16)21(20)23(27)25(22)10-9-24-11-13-12-28-18-3-1-2-4-19(18)29-13/h1-8,13-17,20-21,24H,9-12H2/t13?,14-,15+,16?,17?,20-,21+
InChIKeyHUGAJZGIBOXXHF-FWKNTQIPSA-N
XLogP1.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione chloride
CID 71296977
(8S,11R)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol
CID 91578930
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
CID 2850688
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine
CID 3807074
8-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
CID 45073438
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
CID 110185473
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98118099
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,2,2-trifluoroethanamine
CID 54892953
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine
CID 10731942

Frequently Asked Questions

What is the IUPAC name of (2S,6R,8R,11S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The IUPAC name of (2S,6R,8R,11S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (CID 59144773) is (2S,6R,8R,11S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.
What is the SMILES notation for (2S,6R,8R,11S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The canonical SMILES for (2S,6R,8R,11S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is O=C1[C@@H]2C3C=CC([C@H]4C=C[C@@H]34)[C@@H]2C(=O)N1CCNCC1COc2ccccc2O1.
What is the InChIKey of (2S,6R,8R,11S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The InChIKey is HUGAJZGIBOXXHF-FWKNTQIPSA-N. The full InChI is InChI=1S/C23H24N2O4/c26-22-20-16-7-8-17(15-6-5-14(15)16)21(20)23(27)25(22)10-9-24-11-13-12-28-18-3-1-2-4-19(18)29-13/h1-8,13-17,20-21,24H,9-12H2/t13?,14-,15+,16?,17?,20-,21+.
What are the key properties of (2S,6R,8R,11S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
(2S,6R,8R,11S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione has a molecular weight of 392.46 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,8R,11S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is sourced from PubChem (CID 59144773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).