7-methyl-2-[(2E)-2-methylpenta-2,4-dienyl]-5-[(pyridin-4-ylmethylamino)methyl]-3H-isoindol-1-one

C22H25N3O — CID 88914868

IUPAC7-methyl-2-[(2E)-2-methylpenta-2,4-dienyl]-5-[(pyridin-4-ylmethylamino)methyl]-3H-isoindol-1-one
SMILESC=C/C=C(\C)CN1Cc2cc(CNCc3ccncc3)cc(C)c2C1=O
InChIInChI=1S/C22H25N3O/c1-4-5-16(2)14-25-15-20-11-19(10-17(3)21(20)22(25)26)13-24-12-18-6-8-23-9-7-18/h4-11,24H,1,12-15H2,2-3H3/b16-5+
InChIKeyJKSJGVJQWYMFFO-FZSIALSZSA-N
MW347.46 g/mol
LogP3.77
Rot. Bonds7

About 7-methyl-2-[(2E)-2-methylpenta-2,4-dienyl]-5-[(pyridin-4-ylmethylamino)methyl]-3H-isoindol-1-one

7-methyl-2-[(2E)-2-methylpenta-2,4-dienyl]-5-[(pyridin-4-ylmethylamino)methyl]-3H-isoindol-1-one (PubChem CID 88914868) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 7-methyl-2-[(2E)-2-methylpenta-2,4-dienyl]-5-[(pyridin-4-ylmethylamino)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-methyl-2-[(2E)-2-methylpenta-2,4-dienyl]-5-[(pyridin-4-ylmethylamino)methyl]-3H-isoindol-1-one
PubChem CID88914868
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name7-methyl-2-[(2E)-2-methylpenta-2,4-dienyl]-5-[(pyridin-4-ylmethylamino)methyl]-3H-isoindol-1-one
SMILESC=C/C=C(\C)CN1Cc2cc(CNCc3ccncc3)cc(C)c2C1=O
InChIInChI=1S/C22H25N3O/c1-4-5-16(2)14-25-15-20-11-19(10-17(3)21(20)22(25)26)13-24-12-18-6-8-23-9-7-18/h4-11,24H,1,12-15H2,2-3H3/b16-5+
InChIKeyJKSJGVJQWYMFFO-FZSIALSZSA-N
XLogP3.77
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[(2E)-2-methylpenta-2,4-dienyl]-5-[(pyridin-4-ylmethylamino)methyl]-3H-isoindol-1-one?
The IUPAC name of 7-methyl-2-[(2E)-2-methylpenta-2,4-dienyl]-5-[(pyridin-4-ylmethylamino)methyl]-3H-isoindol-1-one (CID 88914868) is 7-methyl-2-[(2E)-2-methylpenta-2,4-dienyl]-5-[(pyridin-4-ylmethylamino)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-methyl-2-[(2E)-2-methylpenta-2,4-dienyl]-5-[(pyridin-4-ylmethylamino)methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-methyl-2-[(2E)-2-methylpenta-2,4-dienyl]-5-[(pyridin-4-ylmethylamino)methyl]-3H-isoindol-1-one is C=C/C=C(\C)CN1Cc2cc(CNCc3ccncc3)cc(C)c2C1=O.
What is the InChIKey of 7-methyl-2-[(2E)-2-methylpenta-2,4-dienyl]-5-[(pyridin-4-ylmethylamino)methyl]-3H-isoindol-1-one?
The InChIKey is JKSJGVJQWYMFFO-FZSIALSZSA-N. The full InChI is InChI=1S/C22H25N3O/c1-4-5-16(2)14-25-15-20-11-19(10-17(3)21(20)22(25)26)13-24-12-18-6-8-23-9-7-18/h4-11,24H,1,12-15H2,2-3H3/b16-5+.
What are the key properties of 7-methyl-2-[(2E)-2-methylpenta-2,4-dienyl]-5-[(pyridin-4-ylmethylamino)methyl]-3H-isoindol-1-one?
7-methyl-2-[(2E)-2-methylpenta-2,4-dienyl]-5-[(pyridin-4-ylmethylamino)methyl]-3H-isoindol-1-one has a molecular weight of 347.46 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[(2E)-2-methylpenta-2,4-dienyl]-5-[(pyridin-4-ylmethylamino)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 88914868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).