(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(isoquinolin-4-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

C30H26N2O7 — CID 44584615

IUPAC(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(isoquinolin-4-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cncc5ccccc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C30H26N2O7/c1-35-24-7-16(8-25(36-2)29(24)33)26-18-9-22-23(39-14-38-22)10-19(18)28(20-13-37-30(34)27(20)26)32-21-12-31-11-15-5-3-4-6-17(15)21/h3-12,20,26-28,32-33H,13-14H2,1-2H3/t20-,26+,27-,28+/m0/s1
InChIKeyCEWXTWAHQDZIPU-PCULNXKLSA-N
MW526.55 g/mol
LogP4.77
Rot. Bonds5

About (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(isoquinolin-4-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(isoquinolin-4-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 44584615) has the molecular formula C30H26N2O7 and a molecular weight of 526.55 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(isoquinolin-4-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(isoquinolin-4-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID44584615
Molecular FormulaC30H26N2O7
Molecular Weight526.55 g/mol
Exact Mass526.17
IUPAC Name(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(isoquinolin-4-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cncc5ccccc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C30H26N2O7/c1-35-24-7-16(8-25(36-2)29(24)33)26-18-9-22-23(39-14-38-22)10-19(18)28(20-13-37-30(34)27(20)26)32-21-12-31-11-15-5-3-4-6-17(15)21/h3-12,20,26-28,32-33H,13-14H2,1-2H3/t20-,26+,27-,28+/m0/s1
InChIKeyCEWXTWAHQDZIPU-PCULNXKLSA-N
XLogP4.77
TPSA108.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(isoquinolin-4-ylamino)-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)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(isoquinolin-4-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The IUPAC name of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(isoquinolin-4-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 44584615) is (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(isoquinolin-4-ylamino)-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)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(isoquinolin-4-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(isoquinolin-4-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cncc5ccccc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(isoquinolin-4-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The InChIKey is CEWXTWAHQDZIPU-PCULNXKLSA-N. The full InChI is InChI=1S/C30H26N2O7/c1-35-24-7-16(8-25(36-2)29(24)33)26-18-9-22-23(39-14-38-22)10-19(18)28(20-13-37-30(34)27(20)26)32-21-12-31-11-15-5-3-4-6-17(15)21/h3-12,20,26-28,32-33H,13-14H2,1-2H3/t20-,26+,27-,28+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(isoquinolin-4-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(isoquinolin-4-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 526.55 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(isoquinolin-4-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 44584615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).