5-[2-[(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]phenyl]-3-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C55H61N11O7 — CID 170929680

About 5-[2-[(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]phenyl]-3-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[2-[(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]phenyl]-3-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170929680) has the molecular formula C55H61N11O7 and a molecular weight of 988.16 g/mol. Its IUPAC name is 5-[2-[(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]phenyl]-3-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[(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]phenyl]-3-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170929680
• Molecular Formula: C55H61N11O7
• Molecular Weight: 988.16 g/mol
• Exact Mass: 987.48
• IUPAC Name: 5-[2-[(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]phenyl]-3-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C[C@H]1CN(C2CC3(CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)CCN1c1ccc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)cc1
• InChI: InChI=1S/C55H61N11O7/c1-32-29-62(37-26-55(27-37)14-17-61(18-15-55)36-9-10-39-40(24-36)51(71)66(50(39)70)43-11-12-46(68)59-49(43)69)19-20-63(32)35-7-5-34(6-8-35)57-47-53(73)60(4)30-42(58-47)38-13-16-56-48(41(38)31-67)65-22-21-64-44(52(65)72)23-33-25-54(2,3)28-45(33)64/h5-10,13,16,23-24,30,32,37,43,67H,11-12,14-15,17-22,25-29,31H2,1-4H3,(H,57,58)(H,59,68,69)/t32-,43?/m0/s1
• InChIKey: JHFLBMZOXGOWSX-HYXMPAGBSA-N
• XLogP: 5.03
• TPSA: 198.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.16
LogP ≤ 5	5.03
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-[2-[(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]phenyl]-3-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[2-[(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]phenyl]-3-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170929680) is 5-[2-[(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]phenyl]-3-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[2-[(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]phenyl]-3-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[2-[(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]phenyl]-3-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C[C@H]1CN(C2CC3(CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)CCN1c1ccc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)cc1.

What is the InChIKey of 5-[2-[(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]phenyl]-3-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is JHFLBMZOXGOWSX-HYXMPAGBSA-N. The full InChI is InChI=1S/C55H61N11O7/c1-32-29-62(37-26-55(27-37)14-17-61(18-15-55)36-9-10-39-40(24-36)51(71)66(50(39)70)43-11-12-46(68)59-49(43)69)19-20-63(32)35-7-5-34(6-8-35)57-47-53(73)60(4)30-42(58-47)38-13-16-56-48(41(38)31-67)65-22-21-64-44(52(65)72)23-33-25-54(2,3)28-45(33)64/h5-10,13,16,23-24,30,32,37,43,67H,11-12,14-15,17-22,25-29,31H2,1-4H3,(H,57,58)(H,59,68,69)/t32-,43?/m0/s1.

What are the key properties of 5-[2-[(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]phenyl]-3-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[2-[(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]phenyl]-3-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 988.16 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(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]phenyl]-3-methylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170929680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).