bis(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) hexanedioate

C24H24N2O8 — CID 54273964

IUPACbis(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) hexanedioate
SMILESO=C(CCCCC(=O)On1c(O)c2c(c1O)C1C=CC2C1)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C24H24N2O8/c27-15(33-25-21(29)17-11-5-6-12(9-11)18(17)22(25)30)3-1-2-4-16(28)34-26-23(31)19-13-7-8-14(10-13)20(19)24(26)32/h5-8,11-14,29-32H,1-4,9-10H2
InChIKeyRMCKEOZUQKYXPX-UHFFFAOYSA-N
MW468.46 g/mol
LogP2.56
Rot. Bonds7

About bis(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) hexanedioate

bis(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) hexanedioate (PubChem CID 54273964) has the molecular formula C24H24N2O8 and a molecular weight of 468.46 g/mol. Its IUPAC name is bis(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) hexanedioate.

Molecular Properties

Compound Namebis(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) hexanedioate
PubChem CID54273964
Molecular FormulaC24H24N2O8
Molecular Weight468.46 g/mol
Exact Mass468.15
IUPAC Namebis(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) hexanedioate
SMILESO=C(CCCCC(=O)On1c(O)c2c(c1O)C1C=CC2C1)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C24H24N2O8/c27-15(33-25-21(29)17-11-5-6-12(9-11)18(17)22(25)30)3-1-2-4-16(28)34-26-23(31)19-13-7-8-14(10-13)20(19)24(26)32/h5-8,11-14,29-32H,1-4,9-10H2
InChIKeyRMCKEOZUQKYXPX-UHFFFAOYSA-N
XLogP2.56
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(3,5-Dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53805122
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) acetate
CID 54082644
16-[(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-16-oxohexadecanoic acid
CID 54478932
4-[3-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90808459
6-(3,5-Dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid
CID 90818215
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]hexyl carbonate
CID 90872185
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 3-bromopropanoate
CID 90921388
4-[20-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-10,11-dioctylicosyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90955559
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) N-[6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonylamino]hexyl]carbamate
CID 91015998
6-[(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-6-oxohexanoic acid
CID 91029094
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]butyl carbonate
CID 91034045
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonylamino]hexyl carbonate
CID 91052341

Frequently Asked Questions

What is the IUPAC name of bis(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) hexanedioate?
The IUPAC name of bis(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) hexanedioate (CID 54273964) is bis(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) hexanedioate.
What is the SMILES notation for bis(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) hexanedioate?
The canonical SMILES for bis(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) hexanedioate is O=C(CCCCC(=O)On1c(O)c2c(c1O)C1C=CC2C1)On1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of bis(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) hexanedioate?
The InChIKey is RMCKEOZUQKYXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O8/c27-15(33-25-21(29)17-11-5-6-12(9-11)18(17)22(25)30)3-1-2-4-16(28)34-26-23(31)19-13-7-8-14(10-13)20(19)24(26)32/h5-8,11-14,29-32H,1-4,9-10H2.
What are the key properties of bis(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) hexanedioate?
bis(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) hexanedioate has a molecular weight of 468.46 g/mol, XLogP of 2.56, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) hexanedioate is sourced from PubChem (CID 54273964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).