(1R,3aR)-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-3-oxo-7-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide

C28H34N2O4 — CID 11532754

IUPAC(1R,3aR)-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-3-oxo-7-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide
SMILESCCC1C(C)C[C@@]2(C(=O)NCCO)C(=O)OC(C)C2C1/C=C/c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C28H34N2O4/c1-4-23-18(2)16-28(26(32)29-14-15-31)25(19(3)34-27(28)33)24(23)13-12-22-11-10-21(17-30-22)20-8-6-5-7-9-20/h5-13,17-19,23-25,31H,4,14-16H2,1-3H3,(H,29,32)/b13-12+/t18?,19?,23?,24?,25?,28-/m1/s1
InChIKeyAWTITGWPJQAFAA-BGZMRHJMSA-N
MW462.59 g/mol
LogP4.10
Rot. Bonds7

About (1R,3aR)-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-3-oxo-7-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide

(1R,3aR)-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-3-oxo-7-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide (PubChem CID 11532754) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is (1R,3aR)-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-3-oxo-7-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide.

Molecular Properties

Compound Name(1R,3aR)-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-3-oxo-7-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide
PubChem CID11532754
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name(1R,3aR)-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-3-oxo-7-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide
SMILESCCC1C(C)C[C@@]2(C(=O)NCCO)C(=O)OC(C)C2C1/C=C/c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C28H34N2O4/c1-4-23-18(2)16-28(26(32)29-14-15-31)25(19(3)34-27(28)33)24(23)13-12-22-11-10-21(17-30-22)20-8-6-5-7-9-20/h5-13,17-19,23-25,31H,4,14-16H2,1-3H3,(H,29,32)/b13-12+/t18?,19?,23?,24?,25?,28-/m1/s1
InChIKeyAWTITGWPJQAFAA-BGZMRHJMSA-N
XLogP4.10
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-3-oxo-7-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide?
The IUPAC name of (1R,3aR)-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-3-oxo-7-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide (CID 11532754) is (1R,3aR)-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-3-oxo-7-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide.
What is the SMILES notation for (1R,3aR)-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-3-oxo-7-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide?
The canonical SMILES for (1R,3aR)-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-3-oxo-7-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide is CCC1C(C)C[C@@]2(C(=O)NCCO)C(=O)OC(C)C2C1/C=C/c1ccc(-c2ccccc2)cn1.
What is the InChIKey of (1R,3aR)-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-3-oxo-7-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide?
The InChIKey is AWTITGWPJQAFAA-BGZMRHJMSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-4-23-18(2)16-28(26(32)29-14-15-31)25(19(3)34-27(28)33)24(23)13-12-22-11-10-21(17-30-22)20-8-6-5-7-9-20/h5-13,17-19,23-25,31H,4,14-16H2,1-3H3,(H,29,32)/b13-12+/t18?,19?,23?,24?,25?,28-/m1/s1.
What are the key properties of (1R,3aR)-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-3-oxo-7-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide?
(1R,3aR)-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-3-oxo-7-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR)-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-3-oxo-7-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide is sourced from PubChem (CID 11532754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).