6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)oxycarbonylamino]hexyl N-(6-hydroxyhexyl)carbamate

C23H37N3O7 — CID 91427020

IUPAC6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)oxycarbonylamino]hexyl N-(6-hydroxyhexyl)carbamate
SMILESO=C(NCCCCCCO)OCCCCCCNC(=O)On1c(O)c2c(c1O)C1CCC2C1
InChIInChI=1S/C23H37N3O7/c27-13-7-3-1-5-11-24-22(30)32-14-8-4-2-6-12-25-23(31)33-26-20(28)18-16-9-10-17(15-16)19(18)21(26)29/h16-17,27-29H,1-15H2,(H,24,30)(H,25,31)
InChIKeyLYENMZRDLVZTRG-UHFFFAOYSA-N
MW467.56 g/mol
LogP3.24
Rot. Bonds14

About 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)oxycarbonylamino]hexyl N-(6-hydroxyhexyl)carbamate

6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)oxycarbonylamino]hexyl N-(6-hydroxyhexyl)carbamate (PubChem CID 91427020) has the molecular formula C23H37N3O7 and a molecular weight of 467.56 g/mol. Its IUPAC name is 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)oxycarbonylamino]hexyl N-(6-hydroxyhexyl)carbamate.

Molecular Properties

Compound Name6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)oxycarbonylamino]hexyl N-(6-hydroxyhexyl)carbamate
PubChem CID91427020
Molecular FormulaC23H37N3O7
Molecular Weight467.56 g/mol
Exact Mass467.26
IUPAC Name6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)oxycarbonylamino]hexyl N-(6-hydroxyhexyl)carbamate
SMILESO=C(NCCCCCCO)OCCCCCCNC(=O)On1c(O)c2c(c1O)C1CCC2C1
InChIInChI=1S/C23H37N3O7/c27-13-7-3-1-5-11-24-22(30)32-14-8-4-2-6-12-25-23(31)33-26-20(28)18-16-9-10-17(15-16)19(18)21(26)29/h16-17,27-29H,1-15H2,(H,24,30)(H,25,31)
InChIKeyLYENMZRDLVZTRG-UHFFFAOYSA-N
XLogP3.24
TPSA142.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)oxycarbonylamino]hexyl N-(6-hydroxyhexyl)carbamate with MolForge

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Related Compounds

4-hydroxybutyl N-[4-(4-hydroxybutoxycarbonylamino)butyl]carbamate
CID 175946939
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) N-octylcarbamate
CID 91163668
4-[4-[6-[4-[4-(4-hydroxybutoxy)-4-oxobutanoyl]oxybutoxycarbonylamino]hexylcarbamoyloxy]butoxy]-4-oxobutanoic acid
CID 101096938
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
5-hydroxypentyl N-methylcarbamate
CID 138694704
azane;octyl N-octylcarbamate
CID 175531380
butyl N-(3-hydroxypropyl)carbamate
CID 57302125
3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate
CID 156847303
6-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxycarbonylamino]hexyl N-(2-methylpropyl)carbamate
CID 20593286
2-hydroxyethyl N-heptylcarbamate
CID 124705283

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)oxycarbonylamino]hexyl N-(6-hydroxyhexyl)carbamate?
The IUPAC name of 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) is 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)oxycarbonylamino]hexyl N-(6-hydroxyhexyl)carbamate.
What is the SMILES notation for 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)oxycarbonylamino]hexyl N-(6-hydroxyhexyl)carbamate?
The canonical SMILES for 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)oxycarbonylamino]hexyl N-(6-hydroxyhexyl)carbamate is O=C(NCCCCCCO)OCCCCCCNC(=O)On1c(O)c2c(c1O)C1CCC2C1.
What is the InChIKey of 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)oxycarbonylamino]hexyl N-(6-hydroxyhexyl)carbamate?
The InChIKey is LYENMZRDLVZTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O7/c27-13-7-3-1-5-11-24-22(30)32-14-8-4-2-6-12-25-23(31)33-26-20(28)18-16-9-10-17(15-16)19(18)21(26)29/h16-17,27-29H,1-15H2,(H,24,30)(H,25,31).
What are the key properties of 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)oxycarbonylamino]hexyl N-(6-hydroxyhexyl)carbamate?
6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)oxycarbonylamino]hexyl N-(6-hydroxyhexyl)carbamate has a molecular weight of 467.56 g/mol, XLogP of 3.24, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)oxycarbonylamino]hexyl N-(6-hydroxyhexyl)carbamate is sourced from PubChem (CID 91427020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).