(1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide

C28H26N2O5 — CID 155247787

IUPAC(1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
SMILESCOc1ccc([C@@]23Oc4cc(C#N)ccc4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C28H26N2O5/c1-30(2)26(32)23-24(18-7-5-4-6-8-18)28(19-10-12-20(34-3)13-11-19)27(33,25(23)31)21-14-9-17(16-29)15-22(21)35-28/h4-15,23-25,31,33H,1-3H3/t23-,24-,25-,27+,28+/m1/s1
InChIKeyVPRCOHGQEPEOBY-YQAJTNRGSA-N
MW470.53 g/mol
LogP2.91
Rot. Bonds4

About (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide

(1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide (PubChem CID 155247787) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
PubChem CID155247787
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name(1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
SMILESCOc1ccc([C@@]23Oc4cc(C#N)ccc4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C28H26N2O5/c1-30(2)26(32)23-24(18-7-5-4-6-8-18)28(19-10-12-20(34-3)13-11-19)27(33,25(23)31)21-14-9-17(16-29)15-22(21)35-28/h4-15,23-25,31,33H,1-3H3/t23-,24-,25-,27+,28+/m1/s1
InChIKeyVPRCOHGQEPEOBY-YQAJTNRGSA-N
XLogP2.91
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The IUPAC name of (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide (CID 155247787) is (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The canonical SMILES for (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide is COc1ccc([C@@]23Oc4cc(C#N)ccc4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1.
What is the InChIKey of (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The InChIKey is VPRCOHGQEPEOBY-YQAJTNRGSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-30(2)26(32)23-24(18-7-5-4-6-8-18)28(19-10-12-20(34-3)13-11-19)27(33,25(23)31)21-14-9-17(16-29)15-22(21)35-28/h4-15,23-25,31,33H,1-3H3/t23-,24-,25-,27+,28+/m1/s1.
What are the key properties of (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
(1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide is sourced from PubChem (CID 155247787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).