6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one

C23H28N2O3 — CID 118474210

IUPAC6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one
SMILESCCc1ccc(Cc2cc3c(c(C)c2C)CN([C@H]2COCC[C@@H]2O)C3=O)cn1
InChIInChI=1S/C23H28N2O3/c1-4-18-6-5-16(11-24-18)9-17-10-19-20(15(3)14(17)2)12-25(23(19)27)21-13-28-8-7-22(21)26/h5-6,10-11,21-22,26H,4,7-9,12-13H2,1-3H3/t21-,22-/m0/s1
InChIKeyXEHUYKHJSLDFSX-VXKWHMMOSA-N
MW380.49 g/mol
LogP2.96
Rot. Bonds4

About 6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one

6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one (PubChem CID 118474210) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one
PubChem CID118474210
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one
SMILESCCc1ccc(Cc2cc3c(c(C)c2C)CN([C@H]2COCC[C@@H]2O)C3=O)cn1
InChIInChI=1S/C23H28N2O3/c1-4-18-6-5-16(11-24-18)9-17-10-19-20(15(3)14(17)2)12-25(23(19)27)21-13-28-8-7-22(21)26/h5-6,10-11,21-22,26H,4,7-9,12-13H2,1-3H3/t21-,22-/m0/s1
InChIKeyXEHUYKHJSLDFSX-VXKWHMMOSA-N
XLogP2.96
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one?
The IUPAC name of 6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one (CID 118474210) is 6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one.
What is the SMILES notation for 6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one?
The canonical SMILES for 6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one is CCc1ccc(Cc2cc3c(c(C)c2C)CN([C@H]2COCC[C@@H]2O)C3=O)cn1.
What is the InChIKey of 6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one?
The InChIKey is XEHUYKHJSLDFSX-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-4-18-6-5-16(11-24-18)9-17-10-19-20(15(3)14(17)2)12-25(23(19)27)21-13-28-8-7-22(21)26/h5-6,10-11,21-22,26H,4,7-9,12-13H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of 6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one?
6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one has a molecular weight of 380.49 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one is sourced from PubChem (CID 118474210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).