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

C41H58N2O9 — CID 91324384

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-[4-methyl-3-(5-methylcyclopent-2-en-1-ylidene)-2-methylidene-5-oxopyrrolidin-1-yl]hexanoate
SMILESC=C1C(=C2C=CCC2C)C(C)C(=O)N1CCCCCC(=O)OC(C)OCCCCOC(C)OC(=O)CCCCCn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C41H58N2O9/c1-26-15-14-16-33(26)36-27(2)39(46)42(28(36)3)21-10-6-8-17-34(44)51-29(4)49-23-12-13-24-50-30(5)52-35(45)18-9-7-11-22-43-40(47)37-31-19-20-32(25-31)38(37)41(43)48/h14,16,19-20,26-27,29-32,47-48H,3,6-13,15,17-18,21-25H2,1-2,4-5H3
InChIKeySIEOYPLVOZJZDA-UHFFFAOYSA-N
MW722.92 g/mol
LogP7.64
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-[4-methyl-3-(5-methylcyclopent-2-en-1-ylidene)-2-methylidene-5-oxopyrrolidin-1-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-[4-methyl-3-(5-methylcyclopent-2-en-1-ylidene)-2-methylidene-5-oxopyrrolidin-1-yl]hexanoate (PubChem CID 91324384) has the molecular formula C41H58N2O9 and a molecular weight of 722.92 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-[4-methyl-3-(5-methylcyclopent-2-en-1-ylidene)-2-methylidene-5-oxopyrrolidin-1-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-[4-methyl-3-(5-methylcyclopent-2-en-1-ylidene)-2-methylidene-5-oxopyrrolidin-1-yl]hexanoate
PubChem CID91324384
Molecular FormulaC41H58N2O9
Molecular Weight722.92 g/mol
Exact Mass722.41
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-[4-methyl-3-(5-methylcyclopent-2-en-1-ylidene)-2-methylidene-5-oxopyrrolidin-1-yl]hexanoate
SMILESC=C1C(=C2C=CCC2C)C(C)C(=O)N1CCCCCC(=O)OC(C)OCCCCOC(C)OC(=O)CCCCCn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C41H58N2O9/c1-26-15-14-16-33(26)36-27(2)39(46)42(28(36)3)21-10-6-8-17-34(44)51-29(4)49-23-12-13-24-50-30(5)52-35(45)18-9-7-11-22-43-40(47)37-31-19-20-32(25-31)38(37)41(43)48/h14,16,19-20,26-27,29-32,47-48H,3,6-13,15,17-18,21-25H2,1-2,4-5H3
InChIKeySIEOYPLVOZJZDA-UHFFFAOYSA-N
XLogP7.64
TPSA136.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.92
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[4-methyl-3-(5-methylcyclopent-2-en-1-ylidene)-2-methylidene-5-oxopyrrolidin-1-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-(3-methylidene-7-oxo-4-azatricyclo[6.2.1.02,6]undec-8-en-4-yl)hexanoate
CID 91293439
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-Pentoxyethyl 6-(3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate
CID 91495870
1-Butoxyethyl 6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate
CID 123834819
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-[4-methyl-3-(5-methylcyclopent-2-en-1-ylidene)-2-methylidene-5-oxopyrrolidin-1-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-[4-methyl-3-(5-methylcyclopent-2-en-1-ylidene)-2-methylidene-5-oxopyrrolidin-1-yl]hexanoate (CID 91324384) 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-[4-methyl-3-(5-methylcyclopent-2-en-1-ylidene)-2-methylidene-5-oxopyrrolidin-1-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-[4-methyl-3-(5-methylcyclopent-2-en-1-ylidene)-2-methylidene-5-oxopyrrolidin-1-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-[4-methyl-3-(5-methylcyclopent-2-en-1-ylidene)-2-methylidene-5-oxopyrrolidin-1-yl]hexanoate is C=C1C(=C2C=CCC2C)C(C)C(=O)N1CCCCCC(=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-[4-methyl-3-(5-methylcyclopent-2-en-1-ylidene)-2-methylidene-5-oxopyrrolidin-1-yl]hexanoate?
The InChIKey is SIEOYPLVOZJZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N2O9/c1-26-15-14-16-33(26)36-27(2)39(46)42(28(36)3)21-10-6-8-17-34(44)51-29(4)49-23-12-13-24-50-30(5)52-35(45)18-9-7-11-22-43-40(47)37-31-19-20-32(25-31)38(37)41(43)48/h14,16,19-20,26-27,29-32,47-48H,3,6-13,15,17-18,21-25H2,1-2,4-5H3.
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-[4-methyl-3-(5-methylcyclopent-2-en-1-ylidene)-2-methylidene-5-oxopyrrolidin-1-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-[4-methyl-3-(5-methylcyclopent-2-en-1-ylidene)-2-methylidene-5-oxopyrrolidin-1-yl]hexanoate has a molecular weight of 722.92 g/mol, XLogP of 7.64, 21 rotatable bonds, 2 hydrogen bond donors, and 10 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-[4-methyl-3-(5-methylcyclopent-2-en-1-ylidene)-2-methylidene-5-oxopyrrolidin-1-yl]hexanoate is sourced from PubChem (CID 91324384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).