1-[4-[1-[6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(3-methylidene-7-oxo-4-azatricyclo[6.2.1.02,6]undec-8-en-4-yl)hexanoate

C40H56N2O9 — CID 91293439

IUPAC1-[4-[1-[6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(3-methylidene-7-oxo-4-azatricyclo[6.2.1.02,6]undec-8-en-4-yl)hexanoate
SMILESC=C1C2C3CC=C(C3)C(=O)C2CN1CCCCCC(=O)OC(C)OCCCCOC(C)OC(=O)CCCCCn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C40H56N2O9/c1-25-35-28-16-17-31(23-28)38(45)32(35)24-41(25)18-8-4-6-12-33(43)50-26(2)48-20-10-11-21-49-27(3)51-34(44)13-7-5-9-19-42-39(46)36-29-14-15-30(22-29)37(36)40(42)47/h14-15,17,26-30,32,35,46-47H,1,4-13,16,18-24H2,2-3H3
InChIKeyWDQXOPKPZQQORL-UHFFFAOYSA-N
MW708.89 g/mol
LogP6.73
Rot. Bonds21

About 1-[4-[1-[6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(3-methylidene-7-oxo-4-azatricyclo[6.2.1.02,6]undec-8-en-4-yl)hexanoate

1-[4-[1-[6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(3-methylidene-7-oxo-4-azatricyclo[6.2.1.02,6]undec-8-en-4-yl)hexanoate (PubChem CID 91293439) has the molecular formula C40H56N2O9 and a molecular weight of 708.89 g/mol. Its IUPAC name is 1-[4-[1-[6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(3-methylidene-7-oxo-4-azatricyclo[6.2.1.02,6]undec-8-en-4-yl)hexanoate.

Molecular Properties

Compound Name1-[4-[1-[6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(3-methylidene-7-oxo-4-azatricyclo[6.2.1.02,6]undec-8-en-4-yl)hexanoate
PubChem CID91293439
Molecular FormulaC40H56N2O9
Molecular Weight708.89 g/mol
Exact Mass708.40
IUPAC Name1-[4-[1-[6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(3-methylidene-7-oxo-4-azatricyclo[6.2.1.02,6]undec-8-en-4-yl)hexanoate
SMILESC=C1C2C3CC=C(C3)C(=O)C2CN1CCCCCC(=O)OC(C)OCCCCOC(C)OC(=O)CCCCCn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C40H56N2O9/c1-25-35-28-16-17-31(23-28)38(45)32(35)24-41(25)18-8-4-6-12-33(43)50-26(2)48-20-10-11-21-49-27(3)51-34(44)13-7-5-9-19-42-39(46)36-29-14-15-30(22-29)37(36)40(42)47/h14-15,17,26-30,32,35,46-47H,1,4-13,16,18-24H2,2-3H3
InChIKeyWDQXOPKPZQQORL-UHFFFAOYSA-N
XLogP6.73
TPSA136.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.89
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[4-[1-[6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(3-methylidene-7-oxo-4-azatricyclo[6.2.1.02,6]undec-8-en-4-yl)hexanoate with MolForge

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Related Compounds

1-[4-[1-[6-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-[4-methyl-3-(5-methylcyclopent-2-en-1-ylidene)-2-methylidene-5-oxopyrrolidin-1-yl]hexanoate
CID 91324384
1-[4-[1-[6-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-[3-cyclobut-2-en-1-yl-2,5-dihydroxy-4-(2-methylcyclopropyl)pyrrol-1-yl]hexanoate
CID 91447607
1-[4-[1-[6-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate
CID 124033160

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(3-methylidene-7-oxo-4-azatricyclo[6.2.1.02,6]undec-8-en-4-yl)hexanoate?
The IUPAC name of 1-[4-[1-[6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(3-methylidene-7-oxo-4-azatricyclo[6.2.1.02,6]undec-8-en-4-yl)hexanoate (CID 91293439) is 1-[4-[1-[6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(3-methylidene-7-oxo-4-azatricyclo[6.2.1.02,6]undec-8-en-4-yl)hexanoate.
What is the SMILES notation for 1-[4-[1-[6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(3-methylidene-7-oxo-4-azatricyclo[6.2.1.02,6]undec-8-en-4-yl)hexanoate?
The canonical SMILES for 1-[4-[1-[6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(3-methylidene-7-oxo-4-azatricyclo[6.2.1.02,6]undec-8-en-4-yl)hexanoate is C=C1C2C3CC=C(C3)C(=O)C2CN1CCCCCC(=O)OC(C)OCCCCOC(C)OC(=O)CCCCCn1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of 1-[4-[1-[6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(3-methylidene-7-oxo-4-azatricyclo[6.2.1.02,6]undec-8-en-4-yl)hexanoate?
The InChIKey is WDQXOPKPZQQORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N2O9/c1-25-35-28-16-17-31(23-28)38(45)32(35)24-41(25)18-8-4-6-12-33(43)50-26(2)48-20-10-11-21-49-27(3)51-34(44)13-7-5-9-19-42-39(46)36-29-14-15-30(22-29)37(36)40(42)47/h14-15,17,26-30,32,35,46-47H,1,4-13,16,18-24H2,2-3H3.
What are the key properties of 1-[4-[1-[6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(3-methylidene-7-oxo-4-azatricyclo[6.2.1.02,6]undec-8-en-4-yl)hexanoate?
1-[4-[1-[6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(3-methylidene-7-oxo-4-azatricyclo[6.2.1.02,6]undec-8-en-4-yl)hexanoate has a molecular weight of 708.89 g/mol, XLogP of 6.73, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(3-methylidene-7-oxo-4-azatricyclo[6.2.1.02,6]undec-8-en-4-yl)hexanoate is sourced from PubChem (CID 91293439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).