ethyl 6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,8a-hexahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C44H50N2O10 — CID 163163891

IUPACethyl 6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,8a-hexahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C(C=O)C(=C2CCC(=O)C(c3ccc4c(c3)=CCN=4)C2)c2c(OC)c3c(c(CO)c2O1)OC(C1(O)CC=CC2CN(CCCOC)CCC21)C3
InChIInChI=1S/C44H50N2O10/c1-4-54-43(50)42-31(23-47)37(27-9-11-35(49)29(20-27)25-8-10-34-26(19-25)12-15-45-34)38-40(53-3)30-21-36(55-39(30)32(24-48)41(38)56-42)44(51)14-5-7-28-22-46(16-6-18-52-2)17-13-33(28)44/h5,7-8,10,12,19,23,28-29,33,36,48,51H,4,6,9,11,13-18,20-22,24H2,1-3H3
InChIKeyRZLZTAWFXVIGAS-UHFFFAOYSA-N
MW766.89 g/mol
LogP3.27
Rot. Bonds11

About ethyl 6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,8a-hexahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl 6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,8a-hexahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163163891) has the molecular formula C44H50N2O10 and a molecular weight of 766.89 g/mol. Its IUPAC name is ethyl 6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,8a-hexahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,8a-hexahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
PubChem CID163163891
Molecular FormulaC44H50N2O10
Molecular Weight766.89 g/mol
Exact Mass766.35
IUPAC Nameethyl 6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,8a-hexahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C(C=O)C(=C2CCC(=O)C(c3ccc4c(c3)=CCN=4)C2)c2c(OC)c3c(c(CO)c2O1)OC(C1(O)CC=CC2CN(CCCOC)CCC21)C3
InChIInChI=1S/C44H50N2O10/c1-4-54-43(50)42-31(23-47)37(27-9-11-35(49)29(20-27)25-8-10-34-26(19-25)12-15-45-34)38-40(53-3)30-21-36(55-39(30)32(24-48)41(38)56-42)44(51)14-5-7-28-22-46(16-6-18-52-2)17-13-33(28)44/h5,7-8,10,12,19,23,28-29,33,36,48,51H,4,6,9,11,13-18,20-22,24H2,1-3H3
InChIKeyRZLZTAWFXVIGAS-UHFFFAOYSA-N
XLogP3.27
TPSA153.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.89
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,8a-hexahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,8a-hexahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The IUPAC name of ethyl 6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,8a-hexahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163163891) is ethyl 6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,8a-hexahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.
What is the SMILES notation for ethyl 6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,8a-hexahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The canonical SMILES for ethyl 6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,8a-hexahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C(C=O)C(=C2CCC(=O)C(c3ccc4c(c3)=CCN=4)C2)c2c(OC)c3c(c(CO)c2O1)OC(C1(O)CC=CC2CN(CCCOC)CCC21)C3.
What is the InChIKey of ethyl 6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,8a-hexahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The InChIKey is RZLZTAWFXVIGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N2O10/c1-4-54-43(50)42-31(23-47)37(27-9-11-35(49)29(20-27)25-8-10-34-26(19-25)12-15-45-34)38-40(53-3)30-21-36(55-39(30)32(24-48)41(38)56-42)44(51)14-5-7-28-22-46(16-6-18-52-2)17-13-33(28)44/h5,7-8,10,12,19,23,28-29,33,36,48,51H,4,6,9,11,13-18,20-22,24H2,1-3H3.
What are the key properties of ethyl 6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,8a-hexahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
ethyl 6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,8a-hexahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 766.89 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,8a-hexahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163163891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).