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

C41H58N2O10 — CID 91447607

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-cyclobut-2-en-1-yl-2,5-dihydroxy-4-(2-methylcyclopropyl)pyrrol-1-yl]hexanoate
SMILESCC(OCCCCOC(C)OC(=O)CCCCCn1c(O)c(C2C=CC2)c(C2CC2C)c1O)OC(=O)CCCCCn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C41H58N2O10/c1-25-23-31(25)37-34(28-13-12-14-28)38(46)43(41(37)49)20-9-5-7-16-33(45)53-27(3)51-22-11-10-21-50-26(2)52-32(44)15-6-4-8-19-42-39(47)35-29-17-18-30(24-29)36(35)40(42)48/h12-13,17-18,25-31,46-49H,4-11,14-16,19-24H2,1-3H3
InChIKeyIBQULTJTRAWTQO-UHFFFAOYSA-N
MW738.92 g/mol
LogP7.83
Rot. Bonds23

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-cyclobut-2-en-1-yl-2,5-dihydroxy-4-(2-methylcyclopropyl)pyrrol-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-[3-cyclobut-2-en-1-yl-2,5-dihydroxy-4-(2-methylcyclopropyl)pyrrol-1-yl]hexanoate (PubChem CID 91447607) has the molecular formula C41H58N2O10 and a molecular weight of 738.92 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-[3-cyclobut-2-en-1-yl-2,5-dihydroxy-4-(2-methylcyclopropyl)pyrrol-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-[3-cyclobut-2-en-1-yl-2,5-dihydroxy-4-(2-methylcyclopropyl)pyrrol-1-yl]hexanoate
PubChem CID91447607
Molecular FormulaC41H58N2O10
Molecular Weight738.92 g/mol
Exact Mass738.41
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-[3-cyclobut-2-en-1-yl-2,5-dihydroxy-4-(2-methylcyclopropyl)pyrrol-1-yl]hexanoate
SMILESCC(OCCCCOC(C)OC(=O)CCCCCn1c(O)c(C2C=CC2)c(C2CC2C)c1O)OC(=O)CCCCCn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C41H58N2O10/c1-25-23-31(25)37-34(28-13-12-14-28)38(46)43(41(37)49)20-9-5-7-16-33(45)53-27(3)51-22-11-10-21-50-26(2)52-32(44)15-6-4-8-19-42-39(47)35-29-17-18-30(24-29)36(35)40(42)48/h12-13,17-18,25-31,46-49H,4-11,14-16,19-24H2,1-3H3
InChIKeyIBQULTJTRAWTQO-UHFFFAOYSA-N
XLogP7.83
TPSA161.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.92
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-cyclobut-2-en-1-yl-2,5-dihydroxy-4-(2-methylcyclopropyl)pyrrol-1-yl]hexanoate with MolForge

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Related Compounds

1-Butoxyethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate
CID 90815712
6-(3,5-Dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid
CID 90818215
1-Butoxyethyl 6-(3,5-dihydroxy-11-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl)hexanoate
CID 90834173
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-[4-methyl-3-(5-methylcyclopent-2-en-1-ylidene)-2-methylidene-5-oxopyrrolidin-1-yl]hexanoate
CID 91324384
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-[4-[1-[6-(9,11-Dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)-1-hydroxyhexoxy]ethoxy]butoxy]ethyl 6-(8,10-dihydroxy-5,6-dimethyl-9-azatricyclo[5.3.0.02,5]deca-1(10),3,7-trien-9-yl)hexanoate
CID 91567403
1-[4-[1-[6-(9,11-Dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoyloxy]ethoxy]butoxy]ethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate
CID 123525743
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-[3-cyclobut-2-en-1-yl-2,5-dihydroxy-4-(2-methylcyclopropyl)pyrrol-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-[3-cyclobut-2-en-1-yl-2,5-dihydroxy-4-(2-methylcyclopropyl)pyrrol-1-yl]hexanoate (CID 91447607) 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-cyclobut-2-en-1-yl-2,5-dihydroxy-4-(2-methylcyclopropyl)pyrrol-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-[3-cyclobut-2-en-1-yl-2,5-dihydroxy-4-(2-methylcyclopropyl)pyrrol-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-[3-cyclobut-2-en-1-yl-2,5-dihydroxy-4-(2-methylcyclopropyl)pyrrol-1-yl]hexanoate is CC(OCCCCOC(C)OC(=O)CCCCCn1c(O)c(C2C=CC2)c(C2CC2C)c1O)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-cyclobut-2-en-1-yl-2,5-dihydroxy-4-(2-methylcyclopropyl)pyrrol-1-yl]hexanoate?
The InChIKey is IBQULTJTRAWTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N2O10/c1-25-23-31(25)37-34(28-13-12-14-28)38(46)43(41(37)49)20-9-5-7-16-33(45)53-27(3)51-22-11-10-21-50-26(2)52-32(44)15-6-4-8-19-42-39(47)35-29-17-18-30(24-29)36(35)40(42)48/h12-13,17-18,25-31,46-49H,4-11,14-16,19-24H2,1-3H3.
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-cyclobut-2-en-1-yl-2,5-dihydroxy-4-(2-methylcyclopropyl)pyrrol-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-[3-cyclobut-2-en-1-yl-2,5-dihydroxy-4-(2-methylcyclopropyl)pyrrol-1-yl]hexanoate has a molecular weight of 738.92 g/mol, XLogP of 7.83, 23 rotatable bonds, 4 hydrogen bond donors, and 12 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-cyclobut-2-en-1-yl-2,5-dihydroxy-4-(2-methylcyclopropyl)pyrrol-1-yl]hexanoate is sourced from PubChem (CID 91447607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).