2-(1-methylpiperidin-4-yl)-6-[(5S)-5-methylpiperidin-2-yl]-3H-isoindol-1-one

C20H29N3O — CID 164753272

IUPAC2-(1-methylpiperidin-4-yl)-6-[(5S)-5-methylpiperidin-2-yl]-3H-isoindol-1-one
SMILESC[C@H]1CCC(c2ccc3c(c2)C(=O)N(C2CCN(C)CC2)C3)NC1
InChIInChI=1S/C20H29N3O/c1-14-3-6-19(21-12-14)15-4-5-16-13-23(20(24)18(16)11-15)17-7-9-22(2)10-8-17/h4-5,11,14,17,19,21H,3,6-10,12-13H2,1-2H3/t14-,19?/m0/s1
InChIKeyAGFKCQCYPCHCHU-KTQQKIMGSA-N
MW327.47 g/mol
LogP2.80
Rot. Bonds2

About 2-(1-methylpiperidin-4-yl)-6-[(5S)-5-methylpiperidin-2-yl]-3H-isoindol-1-one

2-(1-methylpiperidin-4-yl)-6-[(5S)-5-methylpiperidin-2-yl]-3H-isoindol-1-one (PubChem CID 164753272) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)-6-[(5S)-5-methylpiperidin-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)-6-[(5S)-5-methylpiperidin-2-yl]-3H-isoindol-1-one
PubChem CID164753272
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name2-(1-methylpiperidin-4-yl)-6-[(5S)-5-methylpiperidin-2-yl]-3H-isoindol-1-one
SMILESC[C@H]1CCC(c2ccc3c(c2)C(=O)N(C2CCN(C)CC2)C3)NC1
InChIInChI=1S/C20H29N3O/c1-14-3-6-19(21-12-14)15-4-5-16-13-23(20(24)18(16)11-15)17-7-9-22(2)10-8-17/h4-5,11,14,17,19,21H,3,6-10,12-13H2,1-2H3/t14-,19?/m0/s1
InChIKeyAGFKCQCYPCHCHU-KTQQKIMGSA-N
XLogP2.80
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1-methylpiperidin-4-yl)-6-[(5S)-5-methylpiperidin-2-yl]-3H-isoindol-1-one with MolForge

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Related Compounds

2-cyclopropyl-6-pyrrolidin-2-yl-3H-isoindol-1-one
CID 117358132
6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one
CID 170046281
6-(5-methylpiperidin-2-yl)-2,3-dihydroisoindol-1-one
CID 164752596
2-cyclopropyl-6-piperidin-3-yl-3H-isoindol-1-one
CID 117394555
2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
CID 21129747
4-[(2S,5R)-5-methylpiperidin-2-yl]-2-propan-2-ylphenol
CID 164753784
6-(5-methylpiperidin-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 164753190
2-propan-2-yl-6-pyrrolidin-2-yl-3H-isoindol-1-one
CID 117363194
2-cyclopropyl-3-oxo-1H-isoindole-5-carbaldehyde
CID 83819356
6-hydroxy-2-piperidin-4-yl-3H-isoindol-1-one
CID 129014061
2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one
CID 57273753
2-cyclopropyl-6-[2-(methylamino)ethyl]-3H-isoindol-1-one
CID 83840436

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)-6-[(5S)-5-methylpiperidin-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-(1-methylpiperidin-4-yl)-6-[(5S)-5-methylpiperidin-2-yl]-3H-isoindol-1-one (CID 164753272) is 2-(1-methylpiperidin-4-yl)-6-[(5S)-5-methylpiperidin-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)-6-[(5S)-5-methylpiperidin-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)-6-[(5S)-5-methylpiperidin-2-yl]-3H-isoindol-1-one is C[C@H]1CCC(c2ccc3c(c2)C(=O)N(C2CCN(C)CC2)C3)NC1.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)-6-[(5S)-5-methylpiperidin-2-yl]-3H-isoindol-1-one?
The InChIKey is AGFKCQCYPCHCHU-KTQQKIMGSA-N. The full InChI is InChI=1S/C20H29N3O/c1-14-3-6-19(21-12-14)15-4-5-16-13-23(20(24)18(16)11-15)17-7-9-22(2)10-8-17/h4-5,11,14,17,19,21H,3,6-10,12-13H2,1-2H3/t14-,19?/m0/s1.
What are the key properties of 2-(1-methylpiperidin-4-yl)-6-[(5S)-5-methylpiperidin-2-yl]-3H-isoindol-1-one?
2-(1-methylpiperidin-4-yl)-6-[(5S)-5-methylpiperidin-2-yl]-3H-isoindol-1-one has a molecular weight of 327.47 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)-6-[(5S)-5-methylpiperidin-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 164753272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).