5-[4-[(3S)-4-[4-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-methylphenyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

C53H59N11O7 — CID 175904214

About 5-[4-[(3S)-4-[4-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-methylphenyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

5-[4-[(3S)-4-[4-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-methylphenyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (PubChem CID 175904214) has the molecular formula C53H59N11O7 and a molecular weight of 962.12 g/mol. Its IUPAC name is 5-[4-[(3S)-4-[4-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-methylphenyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[(3S)-4-[4-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-methylphenyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
• PubChem CID: 175904214
• Molecular Formula: C53H59N11O7
• Molecular Weight: 962.12 g/mol
• Exact Mass: 961.46
• IUPAC Name: 5-[4-[(3S)-4-[4-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-methylphenyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
• SMILES: Cc1cc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)ccc1N1CCN(C2CCN(c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)CC2)C[C@@H]1C
• InChI: InChI=1S/C53H59N11O7/c1-30-22-33(55-46-52(71)58(5)28-40(56-46)36-12-15-54-47(39(36)29-65)63-21-20-62-43(51(63)70)23-32-25-53(3,4)26-44(32)62)6-9-41(30)61-19-18-60(27-31(61)2)34-13-16-59(17-14-34)35-7-8-37-38(24-35)50(69)64(49(37)68)42-10-11-45(66)57-48(42)67/h6-9,12,15,22-24,28,31,34,42,65H,10-11,13-14,16-21,25-27,29H2,1-5H3,(H,55,56)(H,57,66,67)/t31-,42-/m0/s1
• InChIKey: SABPKFPDQIWAHP-SBIBQKHLSA-N
• XLogP: 4.55
• TPSA: 198.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.12
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-4-[4-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-methylphenyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?

The IUPAC name of 5-[4-[(3S)-4-[4-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-methylphenyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (CID 175904214) is 5-[4-[(3S)-4-[4-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-methylphenyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[(3S)-4-[4-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-methylphenyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?

The canonical SMILES for 5-[4-[(3S)-4-[4-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-methylphenyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is Cc1cc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)ccc1N1CCN(C2CCN(c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)CC2)C[C@@H]1C.

What is the InChIKey of 5-[4-[(3S)-4-[4-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-methylphenyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?

The InChIKey is SABPKFPDQIWAHP-SBIBQKHLSA-N. The full InChI is InChI=1S/C53H59N11O7/c1-30-22-33(55-46-52(71)58(5)28-40(56-46)36-12-15-54-47(39(36)29-65)63-21-20-62-43(51(63)70)23-32-25-53(3,4)26-44(32)62)6-9-41(30)61-19-18-60(27-31(61)2)34-13-16-59(17-14-34)35-7-8-37-38(24-35)50(69)64(49(37)68)42-10-11-45(66)57-48(42)67/h6-9,12,15,22-24,28,31,34,42,65H,10-11,13-14,16-21,25-27,29H2,1-5H3,(H,55,56)(H,57,66,67)/t31-,42-/m0/s1.

What are the key properties of 5-[4-[(3S)-4-[4-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-methylphenyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?

5-[4-[(3S)-4-[4-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-methylphenyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione has a molecular weight of 962.12 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3S)-4-[4-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-methylphenyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 175904214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).