3-[6-[(3S,3aS,5S,6aS)-5-hydroxy-3-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C39H47N7O4 — CID 178026094

IUPAC3-[6-[(3S,3aS,5S,6aS)-5-hydroxy-3-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)c1cnc(NC2CCN(c3ccc(C[C@@H]4NC[C@H]5C[C@@](O)(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C[C@@H]54)cc3)CC2)nc1
InChIInChI=1S/C39H47N7O4/c1-23(2)27-20-41-38(42-21-27)43-29-11-13-45(14-12-29)30-6-3-24(4-7-30)15-33-32-18-39(50,17-26(32)19-40-33)28-5-8-31-25(16-28)22-46(37(31)49)34-9-10-35(47)44-36(34)48/h3-8,16,20-21,23,26,29,32-34,40,50H,9-15,17-19,22H2,1-2H3,(H,41,42,43)(H,44,47,48)/t26-,32+,33+,34?,39+/m1/s1
InChIKeyMDHSMQKNIGFEBZ-OPRVUYKWSA-N
MW677.85 g/mol
LogP3.87
Rot. Bonds8

About 3-[6-[(3S,3aS,5S,6aS)-5-hydroxy-3-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3S,3aS,5S,6aS)-5-hydroxy-3-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 178026094) has the molecular formula C39H47N7O4 and a molecular weight of 677.85 g/mol. Its IUPAC name is 3-[6-[(3S,3aS,5S,6aS)-5-hydroxy-3-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(3S,3aS,5S,6aS)-5-hydroxy-3-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID178026094
Molecular FormulaC39H47N7O4
Molecular Weight677.85 g/mol
Exact Mass677.37
IUPAC Name3-[6-[(3S,3aS,5S,6aS)-5-hydroxy-3-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)c1cnc(NC2CCN(c3ccc(C[C@@H]4NC[C@H]5C[C@@](O)(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C[C@@H]54)cc3)CC2)nc1
InChIInChI=1S/C39H47N7O4/c1-23(2)27-20-41-38(42-21-27)43-29-11-13-45(14-12-29)30-6-3-24(4-7-30)15-33-32-18-39(50,17-26(32)19-40-33)28-5-8-31-25(16-28)22-46(37(31)49)34-9-10-35(47)44-36(34)48/h3-8,16,20-21,23,26,29,32-34,40,50H,9-15,17-19,22H2,1-2H3,(H,41,42,43)(H,44,47,48)/t26-,32+,33+,34?,39+/m1/s1
InChIKeyMDHSMQKNIGFEBZ-OPRVUYKWSA-N
XLogP3.87
TPSA139.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.85
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[6-[(3S,3aS,5S,6aS)-5-hydroxy-3-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;1-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]pyrrolidin-3-ol
CID 178026112
3-[6-[1-[[4-[4-[[4-ethanimidoyl-5-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178026102
3-[6-[[4-(methylamino)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734657
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293520
3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579206
3-[6-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174279782
3-[5-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723188
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-[6-[[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716932
3-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167612932
3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293540

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S,3aS,5S,6aS)-5-hydroxy-3-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(3S,3aS,5S,6aS)-5-hydroxy-3-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 178026094) is 3-[6-[(3S,3aS,5S,6aS)-5-hydroxy-3-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(3S,3aS,5S,6aS)-5-hydroxy-3-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(3S,3aS,5S,6aS)-5-hydroxy-3-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)c1cnc(NC2CCN(c3ccc(C[C@@H]4NC[C@H]5C[C@@](O)(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C[C@@H]54)cc3)CC2)nc1.
What is the InChIKey of 3-[6-[(3S,3aS,5S,6aS)-5-hydroxy-3-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MDHSMQKNIGFEBZ-OPRVUYKWSA-N. The full InChI is InChI=1S/C39H47N7O4/c1-23(2)27-20-41-38(42-21-27)43-29-11-13-45(14-12-29)30-6-3-24(4-7-30)15-33-32-18-39(50,17-26(32)19-40-33)28-5-8-31-25(16-28)22-46(37(31)49)34-9-10-35(47)44-36(34)48/h3-8,16,20-21,23,26,29,32-34,40,50H,9-15,17-19,22H2,1-2H3,(H,41,42,43)(H,44,47,48)/t26-,32+,33+,34?,39+/m1/s1.
What are the key properties of 3-[6-[(3S,3aS,5S,6aS)-5-hydroxy-3-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(3S,3aS,5S,6aS)-5-hydroxy-3-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 677.85 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S,3aS,5S,6aS)-5-hydroxy-3-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 178026094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).