3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-1-methyl-2,3-dihydroindazol-3-yl]piperidine-2,6-dione

C25H37N5O2 — CID 172587233

IUPAC3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-1-methyl-2,3-dihydroindazol-3-yl]piperidine-2,6-dione
SMILESCN1NC(C2CCC(=O)NC2=O)c2ccc(NC3CCN(CC4CCCCC4)CC3)cc21
InChIInChI=1S/C25H37N5O2/c1-29-22-15-19(7-8-20(22)24(28-29)21-9-10-23(31)27-25(21)32)26-18-11-13-30(14-12-18)16-17-5-3-2-4-6-17/h7-8,15,17-18,21,24,26,28H,2-6,9-14,16H2,1H3,(H,27,31,32)
InChIKeyTWSRPTUUHOELNH-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.19
Rot. Bonds5

About 3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-1-methyl-2,3-dihydroindazol-3-yl]piperidine-2,6-dione

3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-1-methyl-2,3-dihydroindazol-3-yl]piperidine-2,6-dione (PubChem CID 172587233) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-1-methyl-2,3-dihydroindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-1-methyl-2,3-dihydroindazol-3-yl]piperidine-2,6-dione
PubChem CID172587233
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-1-methyl-2,3-dihydroindazol-3-yl]piperidine-2,6-dione
SMILESCN1NC(C2CCC(=O)NC2=O)c2ccc(NC3CCN(CC4CCCCC4)CC3)cc21
InChIInChI=1S/C25H37N5O2/c1-29-22-15-19(7-8-20(22)24(28-29)21-9-10-23(31)27-25(21)32)26-18-11-13-30(14-12-18)16-17-5-3-2-4-6-17/h7-8,15,17-18,21,24,26,28H,2-6,9-14,16H2,1H3,(H,27,31,32)
InChIKeyTWSRPTUUHOELNH-UHFFFAOYSA-N
XLogP3.19
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-1-methyl-2,3-dihydroindazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-1-methyl-2,3-dihydroindazol-3-yl]piperidine-2,6-dione (CID 172587233) is 3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-1-methyl-2,3-dihydroindazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-1-methyl-2,3-dihydroindazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-1-methyl-2,3-dihydroindazol-3-yl]piperidine-2,6-dione is CN1NC(C2CCC(=O)NC2=O)c2ccc(NC3CCN(CC4CCCCC4)CC3)cc21.
What is the InChIKey of 3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-1-methyl-2,3-dihydroindazol-3-yl]piperidine-2,6-dione?
The InChIKey is TWSRPTUUHOELNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-29-22-15-19(7-8-20(22)24(28-29)21-9-10-23(31)27-25(21)32)26-18-11-13-30(14-12-18)16-17-5-3-2-4-6-17/h7-8,15,17-18,21,24,26,28H,2-6,9-14,16H2,1H3,(H,27,31,32).
What are the key properties of 3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-1-methyl-2,3-dihydroindazol-3-yl]piperidine-2,6-dione?
3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-1-methyl-2,3-dihydroindazol-3-yl]piperidine-2,6-dione has a molecular weight of 439.60 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-1-methyl-2,3-dihydroindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 172587233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).