2-[3-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione

C22H27N5O3 — CID 90542998

IUPAC2-[3-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione
SMILESCn1nc(C2CCN(CCCN3C(=O)c4ccccc4C3=O)CC2)n(C2CC2)c1=O
InChIInChI=1S/C22H27N5O3/c1-24-22(30)27(16-7-8-16)19(23-24)15-9-13-25(14-10-15)11-4-12-26-20(28)17-5-2-3-6-18(17)21(26)29/h2-3,5-6,15-16H,4,7-14H2,1H3
InChIKeyDXHNLNOMROKISC-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.78
Rot. Bonds6

About 2-[3-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione

2-[3-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione (PubChem CID 90542998) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[3-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione
PubChem CID90542998
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name2-[3-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione
SMILESCn1nc(C2CCN(CCCN3C(=O)c4ccccc4C3=O)CC2)n(C2CC2)c1=O
InChIInChI=1S/C22H27N5O3/c1-24-22(30)27(16-7-8-16)19(23-24)15-9-13-25(14-10-15)11-4-12-26-20(28)17-5-2-3-6-18(17)21(26)29/h2-3,5-6,15-16H,4,7-14H2,1H3
InChIKeyDXHNLNOMROKISC-UHFFFAOYSA-N
XLogP1.78
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
CID 90542997
2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione
CID 20718041
N-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 48736556
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methylacetamide
CID 73167716
2-[3-(3-fluoropyrrolidin-1-yl)propyl]isoindole-1,3-dione
CID 175208589
5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one
CID 90542901
4-cyclopropyl-2-methyl-5-[1-(4-phenylbutanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 90540707
2-[3-[4-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-3-yl]piperidin-1-yl]propyl]isoindole-1,3-dione
CID 11271624
2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 18187410
2-[2-(4-methylpiperidin-1-yl)ethyl]isoindole-1,3-dione
CID 8557612
2-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-N-phenylacetamide
CID 121118008

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione (CID 90542998) is 2-[3-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione is Cn1nc(C2CCN(CCCN3C(=O)c4ccccc4C3=O)CC2)n(C2CC2)c1=O.
What is the InChIKey of 2-[3-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione?
The InChIKey is DXHNLNOMROKISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-24-22(30)27(16-7-8-16)19(23-24)15-9-13-25(14-10-15)11-4-12-26-20(28)17-5-2-3-6-18(17)21(26)29/h2-3,5-6,15-16H,4,7-14H2,1H3.
What are the key properties of 2-[3-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione?
2-[3-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione has a molecular weight of 409.49 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 90542998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).