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

C18H26N2O4 — CID 91163668

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) N-octylcarbamate
SMILESCCCCCCCCNC(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C18H26N2O4/c1-2-3-4-5-6-7-10-19-18(23)24-20-16(21)14-12-8-9-13(11-12)15(14)17(20)22/h8-9,12-13,21-22H,2-7,10-11H2,1H3,(H,19,23)
InChIKeyCLPGHCCGRJFEAO-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.54
Rot. Bonds8

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

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) N-octylcarbamate (PubChem CID 91163668) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) N-octylcarbamate.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) N-octylcarbamate
PubChem CID91163668
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) N-octylcarbamate
SMILESCCCCCCCCNC(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C18H26N2O4/c1-2-3-4-5-6-7-10-19-18(23)24-20-16(21)14-12-8-9-13(11-12)15(14)17(20)22/h8-9,12-13,21-22H,2-7,10-11H2,1H3,(H,19,23)
InChIKeyCLPGHCCGRJFEAO-UHFFFAOYSA-N
XLogP3.54
TPSA83.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)oxycarbonylamino]hexyl N-(6-hydroxyhexyl)carbamate
CID 91427020
(2,2,6,6-tetramethylpiperidin-1-yl) N-hexylcarbamate
CID 141397797
(1,2,2,6,6-pentamethylpiperidin-4-yl) N-hexylcarbamate
CID 54571044
methyl N-nonylcarbamate
CID 5102101
(3-methyl-2,5-dioxoimidazolidin-1-yl) N-hexylcarbamate
CID 87547939
nonylcarbamoperoxoic acid
CID 140999734
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604

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-octylcarbamate?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) N-octylcarbamate (CID 91163668) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) N-octylcarbamate.
What is the SMILES notation for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) N-octylcarbamate?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) N-octylcarbamate is CCCCCCCCNC(=O)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-octylcarbamate?
The InChIKey is CLPGHCCGRJFEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-2-3-4-5-6-7-10-19-18(23)24-20-16(21)14-12-8-9-13(11-12)15(14)17(20)22/h8-9,12-13,21-22H,2-7,10-11H2,1H3,(H,19,23).
What are the key properties of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) N-octylcarbamate?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) N-octylcarbamate has a molecular weight of 334.42 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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-octylcarbamate is sourced from PubChem (CID 91163668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).