(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

C23H24N2O4 — CID 91578930

IUPAC(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
SMILESOc1c2c(c(O)n1CCNCC1COc3ccccc3O1)C1C=CC2[C@H]2C=C[C@@H]12
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/h1-8,13-17,24,26-27H,9-12H2/t13?,14-,15+,16?,17?
InChIKeyDEJSGNJTNSTTMA-HXGYVLDSSA-N
MW392.46 g/mol
LogP2.88
Rot. Bonds5

About (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

(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 (PubChem CID 91578930) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91578930
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name(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
SMILESOc1c2c(c(O)n1CCNCC1COc3ccccc3O1)C1C=CC2[C@H]2C=C[C@@H]12
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/h1-8,13-17,24,26-27H,9-12H2/t13?,14-,15+,16?,17?
InChIKeyDEJSGNJTNSTTMA-HXGYVLDSSA-N
XLogP2.88
TPSA75.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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

(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
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
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
4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol
CID 867998
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol
CID 43182111
8-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione chloride
CID 71296977
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Oc1c2c(c(O)n1CCNCC1COc3ccccc3O1)C1C=CC2[C@H]2C=C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is DEJSGNJTNSTTMA-HXGYVLDSSA-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/h1-8,13-17,24,26-27H,9-12H2/t13?,14-,15+,16?,17?.
What are the key properties of (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?
(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 has a molecular weight of 392.46 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91578930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).