2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]isoindole-1,3-dione

C42H47N9O6 — CID 163294543

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]isoindole-1,3-dione (PubChem CID 163294543) has the molecular formula C42H47N9O6 and a molecular weight of 773.90 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]isoindole-1,3-dione
• PubChem CID: 163294543
• Molecular Formula: C42H47N9O6
• Molecular Weight: 773.90 g/mol
• Exact Mass: 773.36
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCC5CN(C6CCC(C(=O)N7CCN8c9cc(-c%10ccccc%10O)nnc9NC[C@H]8C7)CC6)CC5C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C42H47N9O6/c52-36-4-2-1-3-31(36)33-18-35-38(46-45-33)43-19-29-23-48(15-16-50(29)35)40(55)24-5-7-27(8-6-24)49-20-25-13-14-47(21-26(25)22-49)28-9-10-30-32(17-28)42(57)51(41(30)56)34-11-12-37(53)44-39(34)54/h1-4,9-10,17-18,24-27,29,34,52H,5-8,11-16,19-23H2,(H,43,46)(H,44,53,54)/t24?,25?,26?,27?,29-,34?/m0/s1
• InChIKey: SEELMPOZWIOZDS-CLBDQWHQSA-N
• XLogP: 2.71
• TPSA: 171.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.90
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]isoindole-1,3-dione (CID 163294543) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCC5CN(C6CCC(C(=O)N7CCN8c9cc(-c%10ccccc%10O)nnc9NC[C@H]8C7)CC6)CC5C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]isoindole-1,3-dione?

The InChIKey is SEELMPOZWIOZDS-CLBDQWHQSA-N. The full InChI is InChI=1S/C42H47N9O6/c52-36-4-2-1-3-31(36)33-18-35-38(46-45-33)43-19-29-23-48(15-16-50(29)35)40(55)24-5-7-27(8-6-24)49-20-25-13-14-47(21-26(25)22-49)28-9-10-30-32(17-28)42(57)51(41(30)56)34-11-12-37(53)44-39(34)54/h1-4,9-10,17-18,24-27,29,34,52H,5-8,11-16,19-23H2,(H,43,46)(H,44,53,54)/t24?,25?,26?,27?,29-,34?/m0/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]isoindole-1,3-dione has a molecular weight of 773.90 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 163294543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).