1-benzyl-5-phenylpiperidin-3-amine;3-[6-[[(1-benzyl-5-phenylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C50H56N6O3 — CID 174225080

IUPAC1-benzyl-5-phenylpiperidin-3-amine;3-[6-[[(1-benzyl-5-phenylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC1CC(c2ccccc2)CN(Cc2ccccc2)C1.O=C1CCC(N2Cc3cc(CNC4CC(c5ccccc5)CN(Cc5ccccc5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C32H34N4O3.C18H22N2/c37-30-14-13-29(31(38)34-30)36-20-26-15-23(11-12-28(26)32(36)39)17-33-27-16-25(24-9-5-2-6-10-24)19-35(21-27)18-22-7-3-1-4-8-22;19-18-11-17(16-9-5-2-6-10-16)13-20(14-18)12-15-7-3-1-4-8-15/h1-12,15,25,27,29,33H,13-14,16-21H2,(H,34,37,38);1-10,17-18H,11-14,19H2
InChIKeyLYGKUMWFIQSCRY-UHFFFAOYSA-N
MW789.04 g/mol
LogP6.60
Rot. Bonds10

About 1-benzyl-5-phenylpiperidin-3-amine;3-[6-[[(1-benzyl-5-phenylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

1-benzyl-5-phenylpiperidin-3-amine;3-[6-[[(1-benzyl-5-phenylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174225080) has the molecular formula C50H56N6O3 and a molecular weight of 789.04 g/mol. Its IUPAC name is 1-benzyl-5-phenylpiperidin-3-amine;3-[6-[[(1-benzyl-5-phenylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-5-phenylpiperidin-3-amine;3-[6-[[(1-benzyl-5-phenylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID174225080
Molecular FormulaC50H56N6O3
Molecular Weight789.04 g/mol
Exact Mass788.44
IUPAC Name1-benzyl-5-phenylpiperidin-3-amine;3-[6-[[(1-benzyl-5-phenylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC1CC(c2ccccc2)CN(Cc2ccccc2)C1.O=C1CCC(N2Cc3cc(CNC4CC(c5ccccc5)CN(Cc5ccccc5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C32H34N4O3.C18H22N2/c37-30-14-13-29(31(38)34-30)36-20-26-15-23(11-12-28(26)32(36)39)17-33-27-16-25(24-9-5-2-6-10-24)19-35(21-27)18-22-7-3-1-4-8-22;19-18-11-17(16-9-5-2-6-10-16)13-20(14-18)12-15-7-3-1-4-8-15/h1-12,15,25,27,29,33H,13-14,16-21H2,(H,34,37,38);1-10,17-18H,11-14,19H2
InChIKeyLYGKUMWFIQSCRY-UHFFFAOYSA-N
XLogP6.60
TPSA111.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.04
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-benzyl-5-phenylpiperidin-3-amine;3-[6-[[(1-benzyl-5-phenylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

1-[(3-chlorophenyl)methyl]piperidin-3-amine;3-[6-[[[1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174225069
3-[6-[[[(3aS,6aR)-5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717696
3-[6-[[(1S,5R)-6-amino-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716957
3-[6-[[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726415
3-[6-[[[4-(aminomethyl)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716001
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
3-[6-[[(4aS,7aR)-6-amino-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716084
3-[6-[[[3-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733939
3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960401
3-[6-[[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960455
3-[6-[[(3S,4R)-3-amino-4-[difluoro(phenyl)methyl]pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727399
3-[5-[(3-aminoazetidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734218

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-phenylpiperidin-3-amine;3-[6-[[(1-benzyl-5-phenylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 1-benzyl-5-phenylpiperidin-3-amine;3-[6-[[(1-benzyl-5-phenylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174225080) is 1-benzyl-5-phenylpiperidin-3-amine;3-[6-[[(1-benzyl-5-phenylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 1-benzyl-5-phenylpiperidin-3-amine;3-[6-[[(1-benzyl-5-phenylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 1-benzyl-5-phenylpiperidin-3-amine;3-[6-[[(1-benzyl-5-phenylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NC1CC(c2ccccc2)CN(Cc2ccccc2)C1.O=C1CCC(N2Cc3cc(CNC4CC(c5ccccc5)CN(Cc5ccccc5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 1-benzyl-5-phenylpiperidin-3-amine;3-[6-[[(1-benzyl-5-phenylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LYGKUMWFIQSCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3.C18H22N2/c37-30-14-13-29(31(38)34-30)36-20-26-15-23(11-12-28(26)32(36)39)17-33-27-16-25(24-9-5-2-6-10-24)19-35(21-27)18-22-7-3-1-4-8-22;19-18-11-17(16-9-5-2-6-10-16)13-20(14-18)12-15-7-3-1-4-8-15/h1-12,15,25,27,29,33H,13-14,16-21H2,(H,34,37,38);1-10,17-18H,11-14,19H2.
What are the key properties of 1-benzyl-5-phenylpiperidin-3-amine;3-[6-[[(1-benzyl-5-phenylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
1-benzyl-5-phenylpiperidin-3-amine;3-[6-[[(1-benzyl-5-phenylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 789.04 g/mol, XLogP of 6.60, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-phenylpiperidin-3-amine;3-[6-[[(1-benzyl-5-phenylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174225080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).