(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

C26H30N4O8 — CID 91015998

IUPAC(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
SMILESO=C(NCCCCCCNC(=O)On1c(O)c2c(c1O)C1C=CC2C1)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C26H30N4O8/c31-21-17-13-5-6-14(11-13)18(17)22(32)29(21)37-25(35)27-9-3-1-2-4-10-28-26(36)38-30-23(33)19-15-7-8-16(12-15)20(19)24(30)34/h5-8,13-16,31-34H,1-4,9-12H2,(H,27,35)(H,28,36)
InChIKeyLSEPUAOWRUZPEY-UHFFFAOYSA-N
MW526.55 g/mol
LogP2.93
Rot. Bonds9

About (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

(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 (PubChem CID 91015998) has the molecular formula C26H30N4O8 and a molecular weight of 526.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91015998
Molecular FormulaC26H30N4O8
Molecular Weight526.55 g/mol
Exact Mass526.21
IUPAC Name(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
SMILESO=C(NCCCCCCNC(=O)On1c(O)c2c(c1O)C1C=CC2C1)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C26H30N4O8/c31-21-17-13-5-6-14(11-13)18(17)22(32)29(21)37-25(35)27-9-3-1-2-4-10-28-26(36)38-30-23(33)19-15-7-8-16(12-15)20(19)24(30)34/h5-8,13-16,31-34H,1-4,9-12H2,(H,27,35)(H,28,36)
InChIKeyLSEPUAOWRUZPEY-UHFFFAOYSA-N
XLogP2.93
TPSA167.44 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 52.93
H-Bond Donors ≤ 56
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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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) N-[6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonylamino]hexyl]carbamate?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCCCCCCNC(=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) N-[6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonylamino]hexyl]carbamate?
The InChIKey is LSEPUAOWRUZPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O8/c31-21-17-13-5-6-14(11-13)18(17)22(32)29(21)37-25(35)27-9-3-1-2-4-10-28-26(36)38-30-23(33)19-15-7-8-16(12-15)20(19)24(30)34/h5-8,13-16,31-34H,1-4,9-12H2,(H,27,35)(H,28,36).
What are the key properties of (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?
(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 has a molecular weight of 526.55 g/mol, XLogP of 2.93, 9 rotatable bonds, 6 hydrogen bond donors, and 10 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) N-[6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonylamino]hexyl]carbamate is sourced from PubChem (CID 91015998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).