2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(1R,5S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

C40H45N9O5 — CID 163293988

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(1R,5S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(1R,5S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 163293988) has the molecular formula C40H45N9O5 and a molecular weight of 731.86 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(1R,5S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(1R,5S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 163293988
• Molecular Formula: C40H45N9O5
• Molecular Weight: 731.86 g/mol
• Exact Mass: 731.35
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(1R,5S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCC(CN5C[C@@H]6C(CN7CCN8c9cc(-c%10ccccc%10O)nnc9NC[C@H]8C7)[C@@H]6C5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C40H45N9O5/c50-35-4-2-1-3-27(35)32-16-34-37(44-43-32)41-17-25-19-45(13-14-48(25)34)20-29-30-21-46(22-31(29)30)18-23-9-11-47(12-10-23)24-5-6-26-28(15-24)40(54)49(39(26)53)33-7-8-36(51)42-38(33)52/h1-6,15-16,23,25,29-31,33,50H,7-14,17-22H2,(H,41,44)(H,42,51,52)/t25-,29?,30-,31+,33?/m0/s1
• InChIKey: ZNXIDVFVUBHDNI-YAVDSAIISA-N
• XLogP: 2.26
• TPSA: 154.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.86
LogP ≤ 5	2.26
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-[4-[[(1R,5S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(1R,5S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 163293988) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(1R,5S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(1R,5S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(1R,5S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCC(CN5C[C@@H]6C(CN7CCN8c9cc(-c%10ccccc%10O)nnc9NC[C@H]8C7)[C@@H]6C5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(1R,5S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is ZNXIDVFVUBHDNI-YAVDSAIISA-N. The full InChI is InChI=1S/C40H45N9O5/c50-35-4-2-1-3-27(35)32-16-34-37(44-43-32)41-17-25-19-45(13-14-48(25)34)20-29-30-21-46(22-31(29)30)18-23-9-11-47(12-10-23)24-5-6-26-28(15-24)40(54)49(39(26)53)33-7-8-36(51)42-38(33)52/h1-6,15-16,23,25,29-31,33,50H,7-14,17-22H2,(H,41,44)(H,42,51,52)/t25-,29?,30-,31+,33?/m0/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(1R,5S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(1R,5S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 731.86 g/mol, XLogP of 2.26, 7 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-[4-[[(1R,5S)-6-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 163293988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).