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

C52H63N11O7 — CID 170929350

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

5-[4-[(3S)-4-[6-[[5-[(2S,3R)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170929350) has the molecular formula C52H63N11O7 and a molecular weight of 954.15 g/mol. Its IUPAC name is 5-[4-[(3S)-4-[6-[[5-[(2S,3R)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[(3S)-4-[6-[[5-[(2S,3R)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170929350
• Molecular Formula: C52H63N11O7
• Molecular Weight: 954.15 g/mol
• Exact Mass: 953.49
• IUPAC Name: 5-[4-[(3S)-4-[6-[[5-[(2S,3R)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C[C@H]1CN(C2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CCN1c1ccc(Nc2cc(N3CCC[C@@H](N4CCn5c(cc6c5CC(C)(C)C6)C4=O)[C@H]3CO)cn(C)c2=O)nc1
• InChI: InChI=1S/C52H63N11O7/c1-31-28-58(33-13-16-57(17-14-33)34-7-9-37-38(23-34)49(68)63(48(37)67)41-10-12-46(65)55-47(41)66)18-19-59(31)35-8-11-45(53-27-35)54-39-24-36(29-56(4)50(39)69)60-15-5-6-40(44(60)30-64)62-21-20-61-42(51(62)70)22-32-25-52(2,3)26-43(32)61/h7-9,11,22-24,27,29,31,33,40-41,44,64H,5-6,10,12-21,25-26,28,30H2,1-4H3,(H,53,54)(H,55,65,66)/t31-,40+,41?,44+/m0/s1
• InChIKey: WDNSCRYVDOHYQC-GWFKLZATSA-N
• XLogP: 3.52
• TPSA: 188.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.15
LogP ≤ 5	3.52
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-[6-[[5-[(2S,3R)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[(3S)-4-[6-[[5-[(2S,3R)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170929350) is 5-[4-[(3S)-4-[6-[[5-[(2S,3R)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[4-[(3S)-4-[6-[[5-[(2S,3R)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C[C@H]1CN(C2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CCN1c1ccc(Nc2cc(N3CCC[C@@H](N4CCn5c(cc6c5CC(C)(C)C6)C4=O)[C@H]3CO)cn(C)c2=O)nc1.

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

The InChIKey is WDNSCRYVDOHYQC-GWFKLZATSA-N. The full InChI is InChI=1S/C52H63N11O7/c1-31-28-58(33-13-16-57(17-14-33)34-7-9-37-38(23-34)49(68)63(48(37)67)41-10-12-46(65)55-47(41)66)18-19-59(31)35-8-11-45(53-27-35)54-39-24-36(29-56(4)50(39)69)60-15-5-6-40(44(60)30-64)62-21-20-61-42(51(62)70)22-32-25-52(2,3)26-43(32)61/h7-9,11,22-24,27,29,31,33,40-41,44,64H,5-6,10,12-21,25-26,28,30H2,1-4H3,(H,53,54)(H,55,65,66)/t31-,40+,41?,44+/m0/s1.

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

5-[4-[(3S)-4-[6-[[5-[(2S,3R)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 954.15 g/mol, XLogP of 3.52, 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-[6-[[5-[(2S,3R)-3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170929350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).