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

C29H27N3O7 — CID 155569067

IUPAC(5S,5aS,8aR,9R)-5-(1H-indazol-5-ylamino)-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](Nc3ccc5[nH]ncc5c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C29H27N3O7/c1-34-23-7-14(8-24(35-2)28(23)36-3)25-17-9-21-22(39-13-38-21)10-18(17)27(19-12-37-29(33)26(19)25)31-16-4-5-20-15(6-16)11-30-32-20/h4-11,19,25-27,31H,12-13H2,1-3H3,(H,30,32)/t19-,25+,26-,27+/m0/s1
InChIKeyAUUVOEBQGAGZHB-DWJNZRAMSA-N
MW529.55 g/mol
LogP4.41
Rot. Bonds6

About (5S,5aS,8aR,9R)-5-(1H-indazol-5-ylamino)-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-(1H-indazol-5-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 155569067) has the molecular formula C29H27N3O7 and a molecular weight of 529.55 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-(1H-indazol-5-ylamino)-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-(1H-indazol-5-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID155569067
Molecular FormulaC29H27N3O7
Molecular Weight529.55 g/mol
Exact Mass529.18
IUPAC Name(5S,5aS,8aR,9R)-5-(1H-indazol-5-ylamino)-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](Nc3ccc5[nH]ncc5c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C29H27N3O7/c1-34-23-7-14(8-24(35-2)28(23)36-3)25-17-9-21-22(39-13-38-21)10-18(17)27(19-12-37-29(33)26(19)25)31-16-4-5-20-15(6-16)11-30-32-20/h4-11,19,25-27,31H,12-13H2,1-3H3,(H,30,32)/t19-,25+,26-,27+/m0/s1
InChIKeyAUUVOEBQGAGZHB-DWJNZRAMSA-N
XLogP4.41
TPSA113.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S,5aS,8aR,9R)-5-(1H-indazol-5-ylamino)-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-(1H-indazol-5-ylamino)-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-(1H-indazol-5-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 155569067) is (5S,5aS,8aR,9R)-5-(1H-indazol-5-ylamino)-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-(1H-indazol-5-ylamino)-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-(1H-indazol-5-ylamino)-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](Nc3ccc5[nH]ncc5c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of (5S,5aS,8aR,9R)-5-(1H-indazol-5-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The InChIKey is AUUVOEBQGAGZHB-DWJNZRAMSA-N. The full InChI is InChI=1S/C29H27N3O7/c1-34-23-7-14(8-24(35-2)28(23)36-3)25-17-9-21-22(39-13-38-21)10-18(17)27(19-12-37-29(33)26(19)25)31-16-4-5-20-15(6-16)11-30-32-20/h4-11,19,25-27,31H,12-13H2,1-3H3,(H,30,32)/t19-,25+,26-,27+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-5-(1H-indazol-5-ylamino)-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-(1H-indazol-5-ylamino)-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 529.55 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-5-(1H-indazol-5-ylamino)-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 155569067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).