(1R,7S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C20H24N2O4 — CID 91339557

IUPAC(1R,7S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1CCNCC1COc3ccccc3O1)[C@H]1CC[C@@H]2C1
InChIInChI=1S/C20H24N2O4/c23-19-17-12-5-6-13(9-12)18(17)20(24)22(19)8-7-21-10-14-11-25-15-3-1-2-4-16(15)26-14/h1-4,12-14,21,23-24H,5-11H2/t12-,13+,14?
InChIKeyMNJBKGSNNOKILK-PBWFPOADSA-N
MW356.42 g/mol
LogP2.69
Rot. Bonds5

About (1R,7S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

(1R,7S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 91339557) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (1R,7S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(1R,7S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID91339557
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(1R,7S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1CCNCC1COc3ccccc3O1)[C@H]1CC[C@@H]2C1
InChIInChI=1S/C20H24N2O4/c23-19-17-12-5-6-13(9-12)18(17)20(24)22(19)8-7-21-10-14-11-25-15-3-1-2-4-16(15)26-14/h1-4,12-14,21,23-24H,5-11H2/t12-,13+,14?
InChIKeyMNJBKGSNNOKILK-PBWFPOADSA-N
XLogP2.69
TPSA75.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,7S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-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

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of (1R,7S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 91339557) is (1R,7S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for (1R,7S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for (1R,7S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is Oc1c2c(c(O)n1CCNCC1COc3ccccc3O1)[C@H]1CC[C@@H]2C1.
What is the InChIKey of (1R,7S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is MNJBKGSNNOKILK-PBWFPOADSA-N. The full InChI is InChI=1S/C20H24N2O4/c23-19-17-12-5-6-13(9-12)18(17)20(24)22(19)8-7-21-10-14-11-25-15-3-1-2-4-16(15)26-14/h1-4,12-14,21,23-24H,5-11H2/t12-,13+,14?.
What are the key properties of (1R,7S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
(1R,7S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 356.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 91339557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).