2-(5-amino-1,3-dioxoisoindol-2-yl)-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)acetamide

C17H20N6O3 — CID 59053920

IUPAC2-(5-amino-1,3-dioxoisoindol-2-yl)-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)acetamide
SMILESNc1ccc2c(c1)C(=O)N(CC(=O)NC13CN4CN(CN(C4)C1)C3)C2=O
InChIInChI=1S/C17H20N6O3/c18-11-1-2-12-13(3-11)16(26)23(15(12)25)4-14(24)19-17-5-20-8-21(6-17)10-22(7-17)9-20/h1-3H,4-10,18H2,(H,19,24)
InChIKeyHNOQIMMNSXOKET-UHFFFAOYSA-N
MW356.39 g/mol
LogP-1.46
Rot. Bonds3

About 2-(5-amino-1,3-dioxoisoindol-2-yl)-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)acetamide

2-(5-amino-1,3-dioxoisoindol-2-yl)-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)acetamide (PubChem CID 59053920) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-(5-amino-1,3-dioxoisoindol-2-yl)-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)acetamide.

Molecular Properties

Compound Name2-(5-amino-1,3-dioxoisoindol-2-yl)-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)acetamide
PubChem CID59053920
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name2-(5-amino-1,3-dioxoisoindol-2-yl)-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)acetamide
SMILESNc1ccc2c(c1)C(=O)N(CC(=O)NC13CN4CN(CN(C4)C1)C3)C2=O
InChIInChI=1S/C17H20N6O3/c18-11-1-2-12-13(3-11)16(26)23(15(12)25)4-14(24)19-17-5-20-8-21(6-17)10-22(7-17)9-20/h1-3H,4-10,18H2,(H,19,24)
InChIKeyHNOQIMMNSXOKET-UHFFFAOYSA-N
XLogP-1.46
TPSA102.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 60645311
N-[1-(aminomethyl)cyclopentyl]-2-(5-methyl-1,3-dioxoisoindol-2-yl)acetamide
CID 119565968
N-[1-(aminomethyl)cyclopentyl]-2-(5-bromo-1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
CID 119566844
5-amino-2-dodecylisoindole-1,3-dione
CID 100925036
5-amino-2-decylisoindole-1,3-dione
CID 132514130
3-(5-amino-1,3-dioxoisoindol-2-yl)-N-propan-2-ylpropanamide
CID 62623411
5-amino-2-(2-aminoethyl)isoindole-1,3-dione
CID 82506823
1-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 71897430
5-amino-2-[(dimethylamino)methyl]isoindole-1,3-dione
CID 21307299
5-amino-2-[[1-(dimethylamino)cyclobutyl]methyl]isoindole-1,3-dione
CID 105418763
2-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]acetate
CID 8545542
5-amino-2-[(1-methylpyrrolidin-2-yl)methyl]isoindole-1,3-dione
CID 106019319

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,3-dioxoisoindol-2-yl)-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)acetamide?
The IUPAC name of 2-(5-amino-1,3-dioxoisoindol-2-yl)-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)acetamide (CID 59053920) is 2-(5-amino-1,3-dioxoisoindol-2-yl)-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)acetamide.
What is the SMILES notation for 2-(5-amino-1,3-dioxoisoindol-2-yl)-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)acetamide?
The canonical SMILES for 2-(5-amino-1,3-dioxoisoindol-2-yl)-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)acetamide is Nc1ccc2c(c1)C(=O)N(CC(=O)NC13CN4CN(CN(C4)C1)C3)C2=O.
What is the InChIKey of 2-(5-amino-1,3-dioxoisoindol-2-yl)-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)acetamide?
The InChIKey is HNOQIMMNSXOKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c18-11-1-2-12-13(3-11)16(26)23(15(12)25)4-14(24)19-17-5-20-8-21(6-17)10-22(7-17)9-20/h1-3H,4-10,18H2,(H,19,24).
What are the key properties of 2-(5-amino-1,3-dioxoisoindol-2-yl)-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)acetamide?
2-(5-amino-1,3-dioxoisoindol-2-yl)-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)acetamide has a molecular weight of 356.39 g/mol, XLogP of -1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1,3-dioxoisoindol-2-yl)-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)acetamide is sourced from PubChem (CID 59053920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).