4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanal;(Z)-N-methyl-2-methyliminopent-3-en-1-amine

C19H27N3O4 — CID 143155278

IUPAC4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanal;(Z)-N-methyl-2-methyliminopent-3-en-1-amine
SMILESC/C=C\C(CNC)=N/C.O=CC(O)C(O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C12H13NO4.C7H14N2/c14-7-10(15)11(16)12(17)13-5-8-3-1-2-4-9(8)6-13;1-4-5-7(9-3)6-8-2/h1-4,7,10-11,15-16H,5-6H2;4-5,8H,6H2,1-3H3/b;5-4-,9-7+
InChIKeyCYAPVSIYDHCUHK-CNXQNFLESA-N
MW361.44 g/mol
LogP0.30
Rot. Bonds6

About 4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanal;(Z)-N-methyl-2-methyliminopent-3-en-1-amine

4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanal;(Z)-N-methyl-2-methyliminopent-3-en-1-amine (PubChem CID 143155278) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanal;(Z)-N-methyl-2-methyliminopent-3-en-1-amine.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanal;(Z)-N-methyl-2-methyliminopent-3-en-1-amine
PubChem CID143155278
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanal;(Z)-N-methyl-2-methyliminopent-3-en-1-amine
SMILESC/C=C\C(CNC)=N/C.O=CC(O)C(O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C12H13NO4.C7H14N2/c14-7-10(15)11(16)12(17)13-5-8-3-1-2-4-9(8)6-13;1-4-5-7(9-3)6-8-2/h1-4,7,10-11,15-16H,5-6H2;4-5,8H,6H2,1-3H3/b;5-4-,9-7+
InChIKeyCYAPVSIYDHCUHK-CNXQNFLESA-N
XLogP0.30
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one
CID 143154451
1-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)ethanone
CID 62230150
1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione
CID 119035210
(2R)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxypropan-1-one
CID 143478952
1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one
CID 107028048
(2R,3R)-N-[(1R)-1-(4-benzylphenyl)ethyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;ethane
CID 143479213
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647686
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647685
1-(1,3-dihydroisoindol-2-yl)-2-[(2-methyl-3-phenylprop-2-enyl)amino]ethanone
CID 127265895
2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;hydrochloride
CID 119777884
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 62232341
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 69186107

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanal;(Z)-N-methyl-2-methyliminopent-3-en-1-amine?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanal;(Z)-N-methyl-2-methyliminopent-3-en-1-amine (CID 143155278) is 4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanal;(Z)-N-methyl-2-methyliminopent-3-en-1-amine.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanal;(Z)-N-methyl-2-methyliminopent-3-en-1-amine?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanal;(Z)-N-methyl-2-methyliminopent-3-en-1-amine is C/C=C\C(CNC)=N/C.O=CC(O)C(O)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanal;(Z)-N-methyl-2-methyliminopent-3-en-1-amine?
The InChIKey is CYAPVSIYDHCUHK-CNXQNFLESA-N. The full InChI is InChI=1S/C12H13NO4.C7H14N2/c14-7-10(15)11(16)12(17)13-5-8-3-1-2-4-9(8)6-13;1-4-5-7(9-3)6-8-2/h1-4,7,10-11,15-16H,5-6H2;4-5,8H,6H2,1-3H3/b;5-4-,9-7+.
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanal;(Z)-N-methyl-2-methyliminopent-3-en-1-amine?
4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanal;(Z)-N-methyl-2-methyliminopent-3-en-1-amine has a molecular weight of 361.44 g/mol, XLogP of 0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanal;(Z)-N-methyl-2-methyliminopent-3-en-1-amine is sourced from PubChem (CID 143155278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).