3-amino-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propanal

C16H18N4O4 — CID 155445767

IUPAC3-amino-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propanal
SMILESNCC(C=O)Nc1cccc2c1C(=O)N(C1CCCNC1=O)C2=O
InChIInChI=1S/C16H18N4O4/c17-7-9(8-21)19-11-4-1-3-10-13(11)16(24)20(15(10)23)12-5-2-6-18-14(12)22/h1,3-4,8-9,12,19H,2,5-7,17H2,(H,18,22)
InChIKeyXKWCSKFFPBRTAN-UHFFFAOYSA-N
MW330.34 g/mol
LogP-0.50
Rot. Bonds5

About 3-amino-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propanal

3-amino-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propanal (PubChem CID 155445767) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-amino-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propanal.

Molecular Properties

Compound Name3-amino-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propanal
PubChem CID155445767
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name3-amino-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propanal
SMILESNCC(C=O)Nc1cccc2c1C(=O)N(C1CCCNC1=O)C2=O
InChIInChI=1S/C16H18N4O4/c17-7-9(8-21)19-11-4-1-3-10-13(11)16(24)20(15(10)23)12-5-2-6-18-14(12)22/h1,3-4,8-9,12,19H,2,5-7,17H2,(H,18,22)
InChIKeyXKWCSKFFPBRTAN-UHFFFAOYSA-N
XLogP-0.50
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-amino-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propanal with MolForge

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Launch Full Analysis

Related Compounds

2-[(3R)-2-oxopiperidin-3-yl]isoindole-1,3-dione
CID 1494048
molecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione
CID 153385124
4-[[(2R)-3-amino-2-methylpropyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171809906
3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-methylpropanal
CID 176695128
4-[(3-amino-2-hydroxypropyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171158431
4-(8-bromooctoxy)-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 168911866
4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170242906
4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]butanamide
CID 155292086
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-(methylamino)isoindole-1,3-dione
CID 139441450
4-(cyclopentylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153358702
4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 139211247
4-(cyclohexylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 146870687

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propanal?
The IUPAC name of 3-amino-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propanal (CID 155445767) is 3-amino-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propanal.
What is the SMILES notation for 3-amino-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propanal?
The canonical SMILES for 3-amino-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propanal is NCC(C=O)Nc1cccc2c1C(=O)N(C1CCCNC1=O)C2=O.
What is the InChIKey of 3-amino-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propanal?
The InChIKey is XKWCSKFFPBRTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c17-7-9(8-21)19-11-4-1-3-10-13(11)16(24)20(15(10)23)12-5-2-6-18-14(12)22/h1,3-4,8-9,12,19H,2,5-7,17H2,(H,18,22).
What are the key properties of 3-amino-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propanal?
3-amino-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propanal has a molecular weight of 330.34 g/mol, XLogP of -0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]propanal is sourced from PubChem (CID 155445767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).