6-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxycarbonylamino]hexyl N-(2-methylpropyl)carbamate

C21H31N3O6 — CID 20593286

IUPAC6-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxycarbonylamino]hexyl N-(2-methylpropyl)carbamate
SMILESCC(C)CNC(=O)OCCCCCCNC(=O)ON1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C21H31N3O6/c1-13(2)12-23-20(27)29-10-6-4-3-5-9-22-21(28)30-24-18(25)16-14-7-8-15(11-14)17(16)19(24)26/h7-8,13-17H,3-6,9-12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyKOUASVOGFPTOEG-UHFFFAOYSA-N
MW421.49 g/mol
LogP2.38
Rot. Bonds10

About 6-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxycarbonylamino]hexyl N-(2-methylpropyl)carbamate

6-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxycarbonylamino]hexyl N-(2-methylpropyl)carbamate (PubChem CID 20593286) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is 6-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxycarbonylamino]hexyl N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Name6-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxycarbonylamino]hexyl N-(2-methylpropyl)carbamate
PubChem CID20593286
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Name6-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxycarbonylamino]hexyl N-(2-methylpropyl)carbamate
SMILESCC(C)CNC(=O)OCCCCCCNC(=O)ON1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C21H31N3O6/c1-13(2)12-23-20(27)29-10-6-4-3-5-9-22-21(28)30-24-18(25)16-14-7-8-15(11-14)17(16)19(24)26/h7-8,13-17H,3-6,9-12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyKOUASVOGFPTOEG-UHFFFAOYSA-N
XLogP2.38
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxycarbonylamino]hexyl N-(2-methylpropyl)carbamate?
The IUPAC name of 6-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxycarbonylamino]hexyl N-(2-methylpropyl)carbamate (CID 20593286) is 6-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxycarbonylamino]hexyl N-(2-methylpropyl)carbamate.
What is the SMILES notation for 6-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxycarbonylamino]hexyl N-(2-methylpropyl)carbamate?
The canonical SMILES for 6-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxycarbonylamino]hexyl N-(2-methylpropyl)carbamate is CC(C)CNC(=O)OCCCCCCNC(=O)ON1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 6-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxycarbonylamino]hexyl N-(2-methylpropyl)carbamate?
The InChIKey is KOUASVOGFPTOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-13(2)12-23-20(27)29-10-6-4-3-5-9-22-21(28)30-24-18(25)16-14-7-8-15(11-14)17(16)19(24)26/h7-8,13-17H,3-6,9-12H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of 6-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxycarbonylamino]hexyl N-(2-methylpropyl)carbamate?
6-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxycarbonylamino]hexyl N-(2-methylpropyl)carbamate has a molecular weight of 421.49 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxycarbonylamino]hexyl N-(2-methylpropyl)carbamate is sourced from PubChem (CID 20593286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).