(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

C26H29N3O9 — CID 91052341

IUPAC(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
SMILESO=C(NCCCCCCOC(=O)On1c(O)c2c(c1O)C1C=CC2C1)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C26H29N3O9/c30-21-17-13-5-6-14(11-13)18(17)22(31)28(21)37-25(34)27-9-3-1-2-4-10-36-26(35)38-29-23(32)19-15-7-8-16(12-15)20(19)24(29)33/h5-8,13-16,30-33H,1-4,9-12H2,(H,27,34)
InChIKeyBGCUOKMRJBBKHR-UHFFFAOYSA-N
MW527.53 g/mol
LogP3.36
Rot. Bonds9

About (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

(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 (PubChem CID 91052341) has the molecular formula C26H29N3O9 and a molecular weight of 527.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91052341
Molecular FormulaC26H29N3O9
Molecular Weight527.53 g/mol
Exact Mass527.19
IUPAC Name(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
SMILESO=C(NCCCCCCOC(=O)On1c(O)c2c(c1O)C1C=CC2C1)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C26H29N3O9/c30-21-17-13-5-6-14(11-13)18(17)22(31)28(21)37-25(34)27-9-3-1-2-4-10-36-26(35)38-29-23(32)19-15-7-8-16(12-15)20(19)24(29)33/h5-8,13-16,30-33H,1-4,9-12H2,(H,27,34)
InChIKeyBGCUOKMRJBBKHR-UHFFFAOYSA-N
XLogP3.36
TPSA164.64 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.53
LogP ≤ 53.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCCCCCCOC(=O)On1c(O)c2c(c1O)C1C=CC2C1)On1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of (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?
The InChIKey is BGCUOKMRJBBKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O9/c30-21-17-13-5-6-14(11-13)18(17)22(31)28(21)37-25(34)27-9-3-1-2-4-10-36-26(35)38-29-23(32)19-15-7-8-16(12-15)20(19)24(29)33/h5-8,13-16,30-33H,1-4,9-12H2,(H,27,34).
What are the key properties of (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?
(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 has a molecular weight of 527.53 g/mol, XLogP of 3.36, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91052341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).