(5S,5aS,8aR,9R)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

C34H38N2O7 — CID 51032093

IUPAC(5S,5aS,8aR,9R)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(CCN5CCCC5)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C34H38N2O7/c1-38-28-14-21(15-29(39-2)33(28)40-3)30-23-16-26-27(43-19-42-26)17-24(23)32(25-18-41-34(37)31(25)30)35-22-8-6-20(7-9-22)10-13-36-11-4-5-12-36/h6-9,14-17,25,30-32,35H,4-5,10-13,18-19H2,1-3H3/t25-,30+,31-,32+/m0/s1
InChIKeyQGHRETLJOANQBD-QGWJVEIISA-N
MW586.69 g/mol
LogP5.17
Rot. Bonds9

About (5S,5aS,8aR,9R)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

(5S,5aS,8aR,9R)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 51032093) has the molecular formula C34H38N2O7 and a molecular weight of 586.69 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5S,5aS,8aR,9R)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID51032093
Molecular FormulaC34H38N2O7
Molecular Weight586.69 g/mol
Exact Mass586.27
IUPAC Name(5S,5aS,8aR,9R)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(CCN5CCCC5)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C34H38N2O7/c1-38-28-14-21(15-29(39-2)33(28)40-3)30-23-16-26-27(43-19-42-26)17-24(23)32(25-18-41-34(37)31(25)30)35-22-8-6-20(7-9-22)10-13-36-11-4-5-12-36/h6-9,14-17,25,30-32,35H,4-5,10-13,18-19H2,1-3H3/t25-,30+,31-,32+/m0/s1
InChIKeyQGHRETLJOANQBD-QGWJVEIISA-N
XLogP5.17
TPSA87.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5S,5aS,8aR,9R)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The IUPAC name of (5S,5aS,8aR,9R)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 51032093) is (5S,5aS,8aR,9R)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5S,5aS,8aR,9R)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5S,5aS,8aR,9R)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(CCN5CCCC5)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of (5S,5aS,8aR,9R)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The InChIKey is QGHRETLJOANQBD-QGWJVEIISA-N. The full InChI is InChI=1S/C34H38N2O7/c1-38-28-14-21(15-29(39-2)33(28)40-3)30-23-16-26-27(43-19-42-26)17-24(23)32(25-18-41-34(37)31(25)30)35-22-8-6-20(7-9-22)10-13-36-11-4-5-12-36/h6-9,14-17,25,30-32,35H,4-5,10-13,18-19H2,1-3H3/t25-,30+,31-,32+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
(5S,5aS,8aR,9R)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 586.69 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 51032093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).