2-[6-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide;1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde

C51H58FN5O6 — CID 164923314

About 2-[6-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide;1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde

2-[6-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide;1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde (PubChem CID 164923314) has the molecular formula C51H58FN5O6 and a molecular weight of 856.05 g/mol. Its IUPAC name is 2-[6-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide;1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

• Compound Name: 2-[6-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide;1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
• PubChem CID: 164923314
• Molecular Formula: C51H58FN5O6
• Molecular Weight: 856.05 g/mol
• Exact Mass: 855.44
• IUPAC Name: 2-[6-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide;1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
• SMILES: CNC(=O)C(CCC=O)N1C(=O)c2cc3c(cc2C1=O)CN(CC1(F)CCN(C)CC1)C3.O=CC1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1
• InChI: InChI=1S/C28H29NO2.C23H29FN4O4/c30-19-20-14-16-29(17-15-20)24-9-6-22(7-10-24)28-26(21-4-2-1-3-5-21)12-8-23-18-25(31)11-13-27(23)28;1-25-20(30)19(4-3-9-29)28-21(31)17-10-15-12-27(13-16(15)11-18(17)22(28)32)14-23(24)5-7-26(2)8-6-23/h1-7,9-11,13,18-20,26,28,31H,8,12,14-17H2;9-11,19H,3-8,12-14H2,1-2H3,(H,25,30)/t26-,28+;/m1./s1
• InChIKey: IOUSXVUUXMTBGK-HBYDGSNJSA-N
• XLogP: 6.80
• TPSA: 130.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.05
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide;1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?

The IUPAC name of 2-[6-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide;1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde (CID 164923314) is 2-[6-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide;1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde.

What is the SMILES notation for 2-[6-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide;1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?

The canonical SMILES for 2-[6-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide;1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde is CNC(=O)C(CCC=O)N1C(=O)c2cc3c(cc2C1=O)CN(CC1(F)CCN(C)CC1)C3.O=CC1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1.

What is the InChIKey of 2-[6-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide;1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?

The InChIKey is IOUSXVUUXMTBGK-HBYDGSNJSA-N. The full InChI is InChI=1S/C28H29NO2.C23H29FN4O4/c30-19-20-14-16-29(17-15-20)24-9-6-22(7-10-24)28-26(21-4-2-1-3-5-21)12-8-23-18-25(31)11-13-27(23)28;1-25-20(30)19(4-3-9-29)28-21(31)17-10-15-12-27(13-16(15)11-18(17)22(28)32)14-23(24)5-7-26(2)8-6-23/h1-7,9-11,13,18-20,26,28,31H,8,12,14-17H2;9-11,19H,3-8,12-14H2,1-2H3,(H,25,30)/t26-,28+;/m1./s1.

What are the key properties of 2-[6-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide;1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?

2-[6-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide;1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde has a molecular weight of 856.05 g/mol, XLogP of 6.80, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide;1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 164923314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).