(1R,3aR)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,5,6-trimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide

C29H33N3O4 — CID 11518761

IUPAC(1R,3aR)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,5,6-trimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide
SMILESCC1C[C@@]2(C(=O)N[C@H](C)CO)C(=O)OC(C)C2C(/C=C/c2ccc(-c3ccccc3C#N)cn2)C1C
InChIInChI=1S/C29H33N3O4/c1-17-13-29(27(34)32-18(2)16-33)26(20(4)36-28(29)35)24(19(17)3)12-11-23-10-9-22(15-31-23)25-8-6-5-7-21(25)14-30/h5-12,15,17-20,24,26,33H,13,16H2,1-4H3,(H,32,34)/b12-11+/t17?,18-,19?,20?,24?,26?,29-/m1/s1
InChIKeyYOYLYWMIYJGIEQ-RCBRMVHUSA-N
MW487.60 g/mol
LogP3.97
Rot. Bonds6

About (1R,3aR)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,5,6-trimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide

(1R,3aR)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,5,6-trimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide (PubChem CID 11518761) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is (1R,3aR)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,5,6-trimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide.

Molecular Properties

Compound Name(1R,3aR)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,5,6-trimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide
PubChem CID11518761
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name(1R,3aR)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,5,6-trimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide
SMILESCC1C[C@@]2(C(=O)N[C@H](C)CO)C(=O)OC(C)C2C(/C=C/c2ccc(-c3ccccc3C#N)cn2)C1C
InChIInChI=1S/C29H33N3O4/c1-17-13-29(27(34)32-18(2)16-33)26(20(4)36-28(29)35)24(19(17)3)12-11-23-10-9-22(15-31-23)25-8-6-5-7-21(25)14-30/h5-12,15,17-20,24,26,33H,13,16H2,1-4H3,(H,32,34)/b12-11+/t17?,18-,19?,20?,24?,26?,29-/m1/s1
InChIKeyYOYLYWMIYJGIEQ-RCBRMVHUSA-N
XLogP3.97
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,5,6-trimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide?
The IUPAC name of (1R,3aR)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,5,6-trimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide (CID 11518761) is (1R,3aR)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,5,6-trimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide.
What is the SMILES notation for (1R,3aR)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,5,6-trimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide?
The canonical SMILES for (1R,3aR)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,5,6-trimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide is CC1C[C@@]2(C(=O)N[C@H](C)CO)C(=O)OC(C)C2C(/C=C/c2ccc(-c3ccccc3C#N)cn2)C1C.
What is the InChIKey of (1R,3aR)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,5,6-trimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide?
The InChIKey is YOYLYWMIYJGIEQ-RCBRMVHUSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-17-13-29(27(34)32-18(2)16-33)26(20(4)36-28(29)35)24(19(17)3)12-11-23-10-9-22(15-31-23)25-8-6-5-7-21(25)14-30/h5-12,15,17-20,24,26,33H,13,16H2,1-4H3,(H,32,34)/b12-11+/t17?,18-,19?,20?,24?,26?,29-/m1/s1.
What are the key properties of (1R,3aR)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,5,6-trimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide?
(1R,3aR)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,5,6-trimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,5,6-trimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide is sourced from PubChem (CID 11518761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).