(1R,7S,8S,11R)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.1.02,6.08,11]dodeca-2,5,9-triene-3,5-diol

C22H24N2O4 — CID 90974536

IUPAC(1R,7S,8S,11R)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.1.02,6.08,11]dodeca-2,5,9-triene-3,5-diol
SMILESOc1c2c(c(O)n1CCNCC1COc3ccccc3O1)[C@@H]1C[C@H]2[C@H]2C=C[C@H]21
InChIInChI=1S/C22H24N2O4/c25-21-19-15-9-16(14-6-5-13(14)15)20(19)22(26)24(21)8-7-23-10-12-11-27-17-3-1-2-4-18(17)28-12/h1-6,12-16,23,25-26H,7-11H2/t12?,13-,14+,15-,16+
InChIKeyIGOHGWIFFJBOEF-LHIUVBILSA-N
MW380.44 g/mol
LogP2.72
Rot. Bonds5

About (1R,7S,8S,11R)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.1.02,6.08,11]dodeca-2,5,9-triene-3,5-diol

(1R,7S,8S,11R)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.1.02,6.08,11]dodeca-2,5,9-triene-3,5-diol (PubChem CID 90974536) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (1R,7S,8S,11R)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.1.02,6.08,11]dodeca-2,5,9-triene-3,5-diol.

Molecular Properties

Compound Name(1R,7S,8S,11R)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.1.02,6.08,11]dodeca-2,5,9-triene-3,5-diol
PubChem CID90974536
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(1R,7S,8S,11R)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.1.02,6.08,11]dodeca-2,5,9-triene-3,5-diol
SMILESOc1c2c(c(O)n1CCNCC1COc3ccccc3O1)[C@@H]1C[C@H]2[C@H]2C=C[C@H]21
InChIInChI=1S/C22H24N2O4/c25-21-19-15-9-16(14-6-5-13(14)15)20(19)22(26)24(21)8-7-23-10-12-11-27-17-3-1-2-4-18(17)28-12/h1-6,12-16,23,25-26H,7-11H2/t12?,13-,14+,15-,16+
InChIKeyIGOHGWIFFJBOEF-LHIUVBILSA-N
XLogP2.72
TPSA75.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.72
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 (1R,7S,8S,11R)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.1.02,6.08,11]dodeca-2,5,9-triene-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,8S,11R)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.1.02,6.08,11]dodeca-2,5,9-triene-3,5-diol?
The IUPAC name of (1R,7S,8S,11R)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.1.02,6.08,11]dodeca-2,5,9-triene-3,5-diol (CID 90974536) is (1R,7S,8S,11R)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.1.02,6.08,11]dodeca-2,5,9-triene-3,5-diol.
What is the SMILES notation for (1R,7S,8S,11R)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.1.02,6.08,11]dodeca-2,5,9-triene-3,5-diol?
The canonical SMILES for (1R,7S,8S,11R)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.1.02,6.08,11]dodeca-2,5,9-triene-3,5-diol is Oc1c2c(c(O)n1CCNCC1COc3ccccc3O1)[C@@H]1C[C@H]2[C@H]2C=C[C@H]21.
What is the InChIKey of (1R,7S,8S,11R)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.1.02,6.08,11]dodeca-2,5,9-triene-3,5-diol?
The InChIKey is IGOHGWIFFJBOEF-LHIUVBILSA-N. The full InChI is InChI=1S/C22H24N2O4/c25-21-19-15-9-16(14-6-5-13(14)15)20(19)22(26)24(21)8-7-23-10-12-11-27-17-3-1-2-4-18(17)28-12/h1-6,12-16,23,25-26H,7-11H2/t12?,13-,14+,15-,16+.
What are the key properties of (1R,7S,8S,11R)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.1.02,6.08,11]dodeca-2,5,9-triene-3,5-diol?
(1R,7S,8S,11R)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.1.02,6.08,11]dodeca-2,5,9-triene-3,5-diol has a molecular weight of 380.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,8S,11R)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.1.02,6.08,11]dodeca-2,5,9-triene-3,5-diol is sourced from PubChem (CID 90974536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).