(1R,2R)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2-[5-(propylamino)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

C31H33N3O7 — CID 166931466

IUPAC(1R,2R)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2-[5-(propylamino)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCCCNc1nnc([C@@H]2C(c3ccccc3)C3(c4ccc(OC)cc4)Oc4cc(OC)cc(OC)c4C3(O)[C@@H]2O)o1
InChIInChI=1S/C31H33N3O7/c1-5-15-32-29-34-33-28(40-29)24-25(18-9-7-6-8-10-18)31(19-11-13-20(37-2)14-12-19)30(36,27(24)35)26-22(39-4)16-21(38-3)17-23(26)41-31/h6-14,16-17,24-25,27,35-36H,5,15H2,1-4H3,(H,32,34)/t24-,25?,27-,30?,31?/m1/s1
InChIKeyNFTAVDPFRXICAX-ZVVIFUCSSA-N
MW559.62 g/mol
LogP4.33
Rot. Bonds9

About (1R,2R)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2-[5-(propylamino)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

(1R,2R)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2-[5-(propylamino)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (PubChem CID 166931466) has the molecular formula C31H33N3O7 and a molecular weight of 559.62 g/mol. Its IUPAC name is (1R,2R)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2-[5-(propylamino)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.

Molecular Properties

Compound Name(1R,2R)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2-[5-(propylamino)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
PubChem CID166931466
Molecular FormulaC31H33N3O7
Molecular Weight559.62 g/mol
Exact Mass559.23
IUPAC Name(1R,2R)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2-[5-(propylamino)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCCCNc1nnc([C@@H]2C(c3ccccc3)C3(c4ccc(OC)cc4)Oc4cc(OC)cc(OC)c4C3(O)[C@@H]2O)o1
InChIInChI=1S/C31H33N3O7/c1-5-15-32-29-34-33-28(40-29)24-25(18-9-7-6-8-10-18)31(19-11-13-20(37-2)14-12-19)30(36,27(24)35)26-22(39-4)16-21(38-3)17-23(26)41-31/h6-14,16-17,24-25,27,35-36H,5,15H2,1-4H3,(H,32,34)/t24-,25?,27-,30?,31?/m1/s1
InChIKeyNFTAVDPFRXICAX-ZVVIFUCSSA-N
XLogP4.33
TPSA128.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (1R,2R)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2-[5-(propylamino)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2-[5-(propylamino)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The IUPAC name of (1R,2R)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2-[5-(propylamino)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (CID 166931466) is (1R,2R)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2-[5-(propylamino)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.
What is the SMILES notation for (1R,2R)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2-[5-(propylamino)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The canonical SMILES for (1R,2R)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2-[5-(propylamino)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is CCCNc1nnc([C@@H]2C(c3ccccc3)C3(c4ccc(OC)cc4)Oc4cc(OC)cc(OC)c4C3(O)[C@@H]2O)o1.
What is the InChIKey of (1R,2R)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2-[5-(propylamino)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The InChIKey is NFTAVDPFRXICAX-ZVVIFUCSSA-N. The full InChI is InChI=1S/C31H33N3O7/c1-5-15-32-29-34-33-28(40-29)24-25(18-9-7-6-8-10-18)31(19-11-13-20(37-2)14-12-19)30(36,27(24)35)26-22(39-4)16-21(38-3)17-23(26)41-31/h6-14,16-17,24-25,27,35-36H,5,15H2,1-4H3,(H,32,34)/t24-,25?,27-,30?,31?/m1/s1.
What are the key properties of (1R,2R)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2-[5-(propylamino)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
(1R,2R)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2-[5-(propylamino)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol has a molecular weight of 559.62 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2-[5-(propylamino)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is sourced from PubChem (CID 166931466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).