(3R)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyrrolidin-1-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

C23H32N2O3 — CID 10293426

IUPAC(3R)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyrrolidin-1-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESCCC1C(C)CC2(O)C(=O)OC(C)C2C1/C=C/c1ccc(N2CCCC2)cn1
InChIInChI=1S/C23H32N2O3/c1-4-19-15(2)13-23(27)21(16(3)28-22(23)26)20(19)10-8-17-7-9-18(14-24-17)25-11-5-6-12-25/h7-10,14-16,19-21,27H,4-6,11-13H2,1-3H3/b10-8+
InChIKeyIAEXHPPGWDBMEX-CSKARUKUSA-N
MW384.52 g/mol
LogP3.67
Rot. Bonds4

About (3R)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyrrolidin-1-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

(3R)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyrrolidin-1-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (PubChem CID 10293426) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is (3R)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyrrolidin-1-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyrrolidin-1-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
PubChem CID10293426
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name(3R)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyrrolidin-1-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESCCC1C(C)CC2(O)C(=O)OC(C)C2C1/C=C/c1ccc(N2CCCC2)cn1
InChIInChI=1S/C23H32N2O3/c1-4-19-15(2)13-23(27)21(16(3)28-22(23)26)20(19)10-8-17-7-9-18(14-24-17)25-11-5-6-12-25/h7-10,14-16,19-21,27H,4-6,11-13H2,1-3H3/b10-8+
InChIKeyIAEXHPPGWDBMEX-CSKARUKUSA-N
XLogP3.67
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyrrolidin-1-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aR,4S,5R,6S,7aS)-5-ethyl-4-[(E)-2-[5-(furan-3-yl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 70683205
(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-(3-methoxyphenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 70687427
(3R)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 10183183
(3R,3aR,4R,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,5,6-trimethyl-4-[(E)-2-[5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-3a,4,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 142102539
2-[(E)-3,3-dimethylbut-1-enyl]-5-pyrrolidin-1-ylpyridine
CID 166496656
(3R,3aS,4S,5R,6S,7aR)-3,5,6,7a-tetramethyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 59110457
4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 20782550
2-[(E)-3-methylbut-1-enyl]-5-pyrrolidin-1-ylpyridine
CID 155772719
(7aR)-7a-(4-ethylpiperazine-1-carbonyl)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 42619208
potassium;(4-ethylphenyl)methanol;methane;2-methylpropan-2-olate;5-piperidin-1-ylpyridine-2-carbaldehyde;[4-[2-(5-piperidin-1-yl-2-pyridinyl)ethenyl]phenyl]methanol;chloride
CID 159763810
2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 90947218
N-[5-(azepan-1-yl)-2-pyridinyl]propanamide
CID 39072195

Frequently Asked Questions

What is the IUPAC name of (3R)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyrrolidin-1-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3R)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyrrolidin-1-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (CID 10293426) is (3R)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyrrolidin-1-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3R)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyrrolidin-1-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3R)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyrrolidin-1-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is CCC1C(C)CC2(O)C(=O)OC(C)C2C1/C=C/c1ccc(N2CCCC2)cn1.
What is the InChIKey of (3R)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyrrolidin-1-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The InChIKey is IAEXHPPGWDBMEX-CSKARUKUSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-4-19-15(2)13-23(27)21(16(3)28-22(23)26)20(19)10-8-17-7-9-18(14-24-17)25-11-5-6-12-25/h7-10,14-16,19-21,27H,4-6,11-13H2,1-3H3/b10-8+.
What are the key properties of (3R)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyrrolidin-1-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
(3R)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyrrolidin-1-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one has a molecular weight of 384.52 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyrrolidin-1-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 10293426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).