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

C29H28N2O6 — CID 71453480

IUPAC(1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
SMILESCOc1ccc([C@@]23Oc4cc(C#N)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C29H28N2O6/c1-31(2)27(33)23-24(18-8-6-5-7-9-18)29(19-10-12-20(35-3)13-11-19)28(34,26(23)32)25-21(36-4)14-17(16-30)15-22(25)37-29/h5-15,23-24,26,32,34H,1-4H3/t23-,24-,26-,28+,29+/m1/s1
InChIKeyPYRHQQZNFDRIGQ-IDAMAFBJSA-N
MW500.55 g/mol
LogP2.91
Rot. Bonds5

About (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-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-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide (PubChem CID 71453480) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-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-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
PubChem CID71453480
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Name(1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
SMILESCOc1ccc([C@@]23Oc4cc(C#N)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C29H28N2O6/c1-31(2)27(33)23-24(18-8-6-5-7-9-18)29(19-10-12-20(35-3)13-11-19)28(34,26(23)32)25-21(36-4)14-17(16-30)15-22(25)37-29/h5-15,23-24,26,32,34H,1-4H3/t23-,24-,26-,28+,29+/m1/s1
InChIKeyPYRHQQZNFDRIGQ-IDAMAFBJSA-N
XLogP2.91
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-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-8-methoxy-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-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide (CID 71453480) is (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-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-8-methoxy-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-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide is COc1ccc([C@@]23Oc4cc(C#N)cc(OC)c4[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-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The InChIKey is PYRHQQZNFDRIGQ-IDAMAFBJSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-31(2)27(33)23-24(18-8-6-5-7-9-18)29(19-10-12-20(35-3)13-11-19)28(34,26(23)32)25-21(36-4)14-17(16-30)15-22(25)37-29/h5-15,23-24,26,32,34H,1-4H3/t23-,24-,26-,28+,29+/m1/s1.
What are the key properties of (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-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-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide has a molecular weight of 500.55 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide is sourced from PubChem (CID 71453480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).