3-[1-methyl-6-(3-piperazin-1-ylpropoxy)indazol-3-yl]piperidine-2,6-dione

C20H27N5O3 — CID 170321837

IUPAC3-[1-methyl-6-(3-piperazin-1-ylpropoxy)indazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(OCCCN3CCNCC3)cc21
InChIInChI=1S/C20H27N5O3/c1-24-17-13-14(28-12-2-9-25-10-7-21-8-11-25)3-4-15(17)19(23-24)16-5-6-18(26)22-20(16)27/h3-4,13,16,21H,2,5-12H2,1H3,(H,22,26,27)
InChIKeyQFUJGGMYRIYJNQ-UHFFFAOYSA-N
MW385.47 g/mol
LogP0.77
Rot. Bonds6

About 3-[1-methyl-6-(3-piperazin-1-ylpropoxy)indazol-3-yl]piperidine-2,6-dione

3-[1-methyl-6-(3-piperazin-1-ylpropoxy)indazol-3-yl]piperidine-2,6-dione (PubChem CID 170321837) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 3-[1-methyl-6-(3-piperazin-1-ylpropoxy)indazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[1-methyl-6-(3-piperazin-1-ylpropoxy)indazol-3-yl]piperidine-2,6-dione
PubChem CID170321837
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name3-[1-methyl-6-(3-piperazin-1-ylpropoxy)indazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(OCCCN3CCNCC3)cc21
InChIInChI=1S/C20H27N5O3/c1-24-17-13-14(28-12-2-9-25-10-7-21-8-11-25)3-4-15(17)19(23-24)16-5-6-18(26)22-20(16)27/h3-4,13,16,21H,2,5-12H2,1H3,(H,22,26,27)
InChIKeyQFUJGGMYRIYJNQ-UHFFFAOYSA-N
XLogP0.77
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzene;3-[1-methyl-6-[1-(2-phenoxyethyl)piperidin-4-yl]oxyindazol-3-yl]piperidine-2,6-dione;1,2,3,4-tetrahydronaphthalene
CID 167478456
3-(1-methyl-6-piperidin-4-ylindazol-3-yl)piperidine-2,6-dione;hydrochloride
CID 170907583
3-[1-methyl-6-[7-(piperazin-1-ylmethyl)-2-azaspiro[3.5]nonan-2-yl]indazol-3-yl]piperidine-2,6-dione
CID 170629865
3-[1-methyl-6-[(4-piperidin-4-ylcyclohexyl)methyl]indazol-3-yl]piperidine-2,6-dione
CID 178160947
3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166648831
3-[6-[4-(4-cyclohexylbutyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 175632297
3-[1-methyl-6-[3-(piperidin-4-ylmethyl)pyrrolidin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 170629938
3-[1-methyl-6-[(3R)-pyrrolidin-3-yl]indazol-3-yl]piperidine-2,6-dione
CID 170321612
3-[1-methyl-6-[(3R)-piperidin-3-yl]indazol-3-yl]piperidine-2,6-dione
CID 170321838
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypiperidine-1-carboxylate
CID 170321392
3-(1-methyl-6-propanoylindazol-3-yl)piperidine-2,6-dione
CID 167239159
3-[1-methyl-6-[2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 170321853

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-6-(3-piperazin-1-ylpropoxy)indazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[1-methyl-6-(3-piperazin-1-ylpropoxy)indazol-3-yl]piperidine-2,6-dione (CID 170321837) is 3-[1-methyl-6-(3-piperazin-1-ylpropoxy)indazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[1-methyl-6-(3-piperazin-1-ylpropoxy)indazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[1-methyl-6-(3-piperazin-1-ylpropoxy)indazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(OCCCN3CCNCC3)cc21.
What is the InChIKey of 3-[1-methyl-6-(3-piperazin-1-ylpropoxy)indazol-3-yl]piperidine-2,6-dione?
The InChIKey is QFUJGGMYRIYJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-24-17-13-14(28-12-2-9-25-10-7-21-8-11-25)3-4-15(17)19(23-24)16-5-6-18(26)22-20(16)27/h3-4,13,16,21H,2,5-12H2,1H3,(H,22,26,27).
What are the key properties of 3-[1-methyl-6-(3-piperazin-1-ylpropoxy)indazol-3-yl]piperidine-2,6-dione?
3-[1-methyl-6-(3-piperazin-1-ylpropoxy)indazol-3-yl]piperidine-2,6-dione has a molecular weight of 385.47 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-6-(3-piperazin-1-ylpropoxy)indazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170321837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).