3-[1-methyl-7-[3-(piperidin-4-ylmethyl)azetidin-1-yl]indazol-3-yl]piperidine-2,6-dione

C22H29N5O2 — CID 170432760

IUPAC3-[1-methyl-7-[3-(piperidin-4-ylmethyl)azetidin-1-yl]indazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2cccc(N3CC(CC4CCNCC4)C3)c21
InChIInChI=1S/C22H29N5O2/c1-26-21-16(20(25-26)17-5-6-19(28)24-22(17)29)3-2-4-18(21)27-12-15(13-27)11-14-7-9-23-10-8-14/h2-4,14-15,17,23H,5-13H2,1H3,(H,24,28,29)
InChIKeyKUHWGJPKINIPRL-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.92
Rot. Bonds4

About 3-[1-methyl-7-[3-(piperidin-4-ylmethyl)azetidin-1-yl]indazol-3-yl]piperidine-2,6-dione

3-[1-methyl-7-[3-(piperidin-4-ylmethyl)azetidin-1-yl]indazol-3-yl]piperidine-2,6-dione (PubChem CID 170432760) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-[1-methyl-7-[3-(piperidin-4-ylmethyl)azetidin-1-yl]indazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[1-methyl-7-[3-(piperidin-4-ylmethyl)azetidin-1-yl]indazol-3-yl]piperidine-2,6-dione
PubChem CID170432760
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name3-[1-methyl-7-[3-(piperidin-4-ylmethyl)azetidin-1-yl]indazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2cccc(N3CC(CC4CCNCC4)C3)c21
InChIInChI=1S/C22H29N5O2/c1-26-21-16(20(25-26)17-5-6-19(28)24-22(17)29)3-2-4-18(21)27-12-15(13-27)11-14-7-9-23-10-8-14/h2-4,14-15,17,23H,5-13H2,1H3,(H,24,28,29)
InChIKeyKUHWGJPKINIPRL-UHFFFAOYSA-N
XLogP1.92
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[(3S,5S)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170433493
3-[1-methyl-7-[4-(piperidin-4-ylmethyl)piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 170433398
3-[7-[3,3-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170434301
3-[1-methyl-7-(3-piperazin-1-ylpiperidin-1-yl)indazol-3-yl]piperidine-2,6-dione
CID 170432476
3-[7-[4-[[3-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170432983
3-[1-methyl-6-[3-(piperidin-4-ylmethyl)pyrrolidin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 170629938
3-[1-methyl-7-(2-methylpiperazin-1-yl)indazol-3-yl]piperidine-2,6-dione
CID 175963231
3-[1-methyl-7-[methyl(piperidin-4-yl)amino]indazol-3-yl]piperidine-2,6-dione
CID 172587109
3-[7-[4-[(2R)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 175632812
3-[1-methyl-7-[4-[[(2S)-2-(trifluoromethyl)piperazin-1-yl]methyl]piperidin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 170433645
3-[7-[4-[(2R)-3-cyclohexyl-2-methylpropyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 175632674
3-(7-amino-1-methylindazol-3-yl)piperidine-2,6-dione
CID 162510232

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-7-[3-(piperidin-4-ylmethyl)azetidin-1-yl]indazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[1-methyl-7-[3-(piperidin-4-ylmethyl)azetidin-1-yl]indazol-3-yl]piperidine-2,6-dione (CID 170432760) is 3-[1-methyl-7-[3-(piperidin-4-ylmethyl)azetidin-1-yl]indazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[1-methyl-7-[3-(piperidin-4-ylmethyl)azetidin-1-yl]indazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[1-methyl-7-[3-(piperidin-4-ylmethyl)azetidin-1-yl]indazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2cccc(N3CC(CC4CCNCC4)C3)c21.
What is the InChIKey of 3-[1-methyl-7-[3-(piperidin-4-ylmethyl)azetidin-1-yl]indazol-3-yl]piperidine-2,6-dione?
The InChIKey is KUHWGJPKINIPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-26-21-16(20(25-26)17-5-6-19(28)24-22(17)29)3-2-4-18(21)27-12-15(13-27)11-14-7-9-23-10-8-14/h2-4,14-15,17,23H,5-13H2,1H3,(H,24,28,29).
What are the key properties of 3-[1-methyl-7-[3-(piperidin-4-ylmethyl)azetidin-1-yl]indazol-3-yl]piperidine-2,6-dione?
3-[1-methyl-7-[3-(piperidin-4-ylmethyl)azetidin-1-yl]indazol-3-yl]piperidine-2,6-dione has a molecular weight of 395.51 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-7-[3-(piperidin-4-ylmethyl)azetidin-1-yl]indazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170432760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).