3-[7-[(3S,5S)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C25H36N6O2 — CID 170433493

IUPAC3-[7-[(3S,5S)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESC[C@H]1CN(c2cccc3c(C4CCC(=O)NC4=O)nn(C)c23)C[C@H](C)N1CC1CCNCC1
InChIInChI=1S/C25H36N6O2/c1-16-13-30(14-17(2)31(16)15-18-9-11-26-12-10-18)21-6-4-5-19-23(28-29(3)24(19)21)20-7-8-22(32)27-25(20)33/h4-6,16-18,20,26H,7-15H2,1-3H3,(H,27,32,33)/t16-,17-,20?/m0/s1
InChIKeyGXHAVYBGQUHSMJ-NBJLRHFZSA-N
MW452.60 g/mol
LogP1.99
Rot. Bonds4

About 3-[7-[(3S,5S)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[7-[(3S,5S)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170433493) has the molecular formula C25H36N6O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-[7-[(3S,5S)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[(3S,5S)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
PubChem CID170433493
Molecular FormulaC25H36N6O2
Molecular Weight452.60 g/mol
Exact Mass452.29
IUPAC Name3-[7-[(3S,5S)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESC[C@H]1CN(c2cccc3c(C4CCC(=O)NC4=O)nn(C)c23)C[C@H](C)N1CC1CCNCC1
InChIInChI=1S/C25H36N6O2/c1-16-13-30(14-17(2)31(16)15-18-9-11-26-12-10-18)21-6-4-5-19-23(28-29(3)24(19)21)20-7-8-22(32)27-25(20)33/h4-6,16-18,20,26H,7-15H2,1-3H3,(H,27,32,33)/t16-,17-,20?/m0/s1
InChIKeyGXHAVYBGQUHSMJ-NBJLRHFZSA-N
XLogP1.99
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[1-methyl-7-[3-(piperidin-4-ylmethyl)azetidin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 170432760
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-[7-[4-[[3-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170432983
3-[1-methyl-7-(3-piperazin-1-ylpiperidin-1-yl)indazol-3-yl]piperidine-2,6-dione
CID 170432476
3-[1-methyl-7-(2-methylpiperazin-1-yl)indazol-3-yl]piperidine-2,6-dione
CID 175963231
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-[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
(3S)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-3-methylpiperazine-1-carboxylic acid
CID 170321009
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-[7-[(3S,5S)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[(3S,5S)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170433493) is 3-[7-[(3S,5S)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[(3S,5S)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[(3S,5S)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is C[C@H]1CN(c2cccc3c(C4CCC(=O)NC4=O)nn(C)c23)C[C@H](C)N1CC1CCNCC1.
What is the InChIKey of 3-[7-[(3S,5S)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The InChIKey is GXHAVYBGQUHSMJ-NBJLRHFZSA-N. The full InChI is InChI=1S/C25H36N6O2/c1-16-13-30(14-17(2)31(16)15-18-9-11-26-12-10-18)21-6-4-5-19-23(28-29(3)24(19)21)20-7-8-22(32)27-25(20)33/h4-6,16-18,20,26H,7-15H2,1-3H3,(H,27,32,33)/t16-,17-,20?/m0/s1.
What are the key properties of 3-[7-[(3S,5S)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
3-[7-[(3S,5S)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 452.60 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(3S,5S)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170433493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).