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

C28H28N2O7 — CID 164616604

IUPAC(5S,5aS,8aR,9R)-5-[(3-methyl-2-pyridinyl)amino]-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](Nc3ncccc3C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C28H28N2O7/c1-14-6-5-7-29-27(14)30-25-17-11-20-19(36-13-37-20)10-16(17)23(24-18(25)12-35-28(24)31)15-8-21(32-2)26(34-4)22(9-15)33-3/h5-11,18,23-25H,12-13H2,1-4H3,(H,29,30)/t18-,23+,24-,25+/m0/s1
InChIKeyVNAGLKGYUXDZLI-LVEBQJTPSA-N
MW504.54 g/mol
LogP4.23
Rot. Bonds6

About (5S,5aS,8aR,9R)-5-[(3-methyl-2-pyridinyl)amino]-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-[(3-methyl-2-pyridinyl)amino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 164616604) has the molecular formula C28H28N2O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-[(3-methyl-2-pyridinyl)amino]-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-[(3-methyl-2-pyridinyl)amino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID164616604
Molecular FormulaC28H28N2O7
Molecular Weight504.54 g/mol
Exact Mass504.19
IUPAC Name(5S,5aS,8aR,9R)-5-[(3-methyl-2-pyridinyl)amino]-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](Nc3ncccc3C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C28H28N2O7/c1-14-6-5-7-29-27(14)30-25-17-11-20-19(36-13-37-20)10-16(17)23(24-18(25)12-35-28(24)31)15-8-21(32-2)26(34-4)22(9-15)33-3/h5-11,18,23-25H,12-13H2,1-4H3,(H,29,30)/t18-,23+,24-,25+/m0/s1
InChIKeyVNAGLKGYUXDZLI-LVEBQJTPSA-N
XLogP4.23
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5S,5aS,8aR,9R)-5-[(3-methyl-2-pyridinyl)amino]-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-[(3-methyl-2-pyridinyl)amino]-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-[(3-methyl-2-pyridinyl)amino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 164616604) is (5S,5aS,8aR,9R)-5-[(3-methyl-2-pyridinyl)amino]-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-[(3-methyl-2-pyridinyl)amino]-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-[(3-methyl-2-pyridinyl)amino]-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](Nc3ncccc3C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of (5S,5aS,8aR,9R)-5-[(3-methyl-2-pyridinyl)amino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The InChIKey is VNAGLKGYUXDZLI-LVEBQJTPSA-N. The full InChI is InChI=1S/C28H28N2O7/c1-14-6-5-7-29-27(14)30-25-17-11-20-19(36-13-37-20)10-16(17)23(24-18(25)12-35-28(24)31)15-8-21(32-2)26(34-4)22(9-15)33-3/h5-11,18,23-25H,12-13H2,1-4H3,(H,29,30)/t18-,23+,24-,25+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-5-[(3-methyl-2-pyridinyl)amino]-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-[(3-methyl-2-pyridinyl)amino]-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 504.54 g/mol, XLogP of 4.23, 6 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-[(3-methyl-2-pyridinyl)amino]-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 164616604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).