3-[5-[[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-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]-N-formylprop-2-enamide

C57H62N12O9 — CID 174106405

About 3-[5-[[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-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]-N-formylprop-2-enamide

3-[5-[[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-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]-N-formylprop-2-enamide (PubChem CID 174106405) has the molecular formula C57H62N12O9 and a molecular weight of 1059.20 g/mol. Its IUPAC name is 3-[5-[[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-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]-N-formylprop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-[[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-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]-N-formylprop-2-enamide
• PubChem CID: 174106405
• Molecular Formula: C57H62N12O9
• Molecular Weight: 1059.20 g/mol
• Exact Mass: 1058.48
• IUPAC Name: 3-[5-[[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-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]-N-formylprop-2-enamide
• SMILES: C[C@@H]1CC(N2CCN(c3ccc(Nc4nc(-c5ccnc(N6CCn7c(cc8c7CC(C)(C)C8)C6=O)c5CO)cn(C)c4=O)cc3C=CC(=O)NC=O)[C@@H](C)C2)CCN1c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C57H62N12O9/c1-32-23-37(16-18-65(32)43-8-6-7-39-49(43)55(77)69(53(39)75)44-12-14-48(73)62-52(44)74)64-19-20-66(33(2)28-64)42-11-10-36(24-34(42)9-13-47(72)59-31-71)60-50-56(78)63(5)29-41(61-50)38-15-17-58-51(40(38)30-70)68-22-21-67-45(54(68)76)25-35-26-57(3,4)27-46(35)67/h6-11,13,15,17,24-25,29,31-33,37,44,70H,12,14,16,18-23,26-28,30H2,1-5H3,(H,60,61)(H,59,71,72)(H,62,73,74)/t32-,33+,37?,44?/m1/s1
• InChIKey: RHYHHMLDJQMBEZ-WZINVAKMSA-N
• XLogP: 3.92
• TPSA: 244.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.20
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[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-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]-N-formylprop-2-enamide?

The IUPAC name of 3-[5-[[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-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]-N-formylprop-2-enamide (CID 174106405) is 3-[5-[[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-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]-N-formylprop-2-enamide.

What is the SMILES notation for 3-[5-[[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-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]-N-formylprop-2-enamide?

The canonical SMILES for 3-[5-[[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-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]-N-formylprop-2-enamide is C[C@@H]1CC(N2CCN(c3ccc(Nc4nc(-c5ccnc(N6CCn7c(cc8c7CC(C)(C)C8)C6=O)c5CO)cn(C)c4=O)cc3C=CC(=O)NC=O)[C@@H](C)C2)CCN1c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-[5-[[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-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]-N-formylprop-2-enamide?

The InChIKey is RHYHHMLDJQMBEZ-WZINVAKMSA-N. The full InChI is InChI=1S/C57H62N12O9/c1-32-23-37(16-18-65(32)43-8-6-7-39-49(43)55(77)69(53(39)75)44-12-14-48(73)62-52(44)74)64-19-20-66(33(2)28-64)42-11-10-36(24-34(42)9-13-47(72)59-31-71)60-50-56(78)63(5)29-41(61-50)38-15-17-58-51(40(38)30-70)68-22-21-67-45(54(68)76)25-35-26-57(3,4)27-46(35)67/h6-11,13,15,17,24-25,29,31-33,37,44,70H,12,14,16,18-23,26-28,30H2,1-5H3,(H,60,61)(H,59,71,72)(H,62,73,74)/t32-,33+,37?,44?/m1/s1.

What are the key properties of 3-[5-[[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-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]-N-formylprop-2-enamide?

3-[5-[[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-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]-N-formylprop-2-enamide has a molecular weight of 1059.20 g/mol, XLogP of 3.92, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[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-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]-N-formylprop-2-enamide is sourced from PubChem (CID 174106405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).