N-[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]prop-2-enamide

C56H62N12O8 — CID 172525028

About N-[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]prop-2-enamide

N-[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]prop-2-enamide (PubChem CID 172525028) has the molecular formula C56H62N12O8 and a molecular weight of 1031.19 g/mol. Its IUPAC name is N-[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]prop-2-enamide.

Molecular Properties

• Compound Name: N-[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]prop-2-enamide
• PubChem CID: 172525028
• Molecular Formula: C56H62N12O8
• Molecular Weight: 1031.19 g/mol
• Exact Mass: 1030.48
• IUPAC Name: N-[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]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)ccc1N1CCN(C2CCN(c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)[C@H](C)C2)C[C@@H]1C
• InChI: InChI=1S/C56H62N12O8/c1-7-46(70)59-39-25-34(58-49-55(76)62(6)29-40(60-49)36-15-17-57-50(38(36)30-69)67-22-21-66-44(53(67)74)24-33-26-56(4,5)27-45(33)66)11-12-41(39)65-20-19-63(28-32(65)3)35-16-18-64(31(2)23-35)42-10-8-9-37-48(42)54(75)68(52(37)73)43-13-14-47(71)61-51(43)72/h7-12,15,17,24-25,29,31-32,35,43,69H,1,13-14,16,18-23,26-28,30H2,2-6H3,(H,58,60)(H,59,70)(H,61,71,72)/t31-,32+,35?,43?/m1/s1
• InChIKey: PHTWASHNHIPGHS-DZRQTDJASA-N
• XLogP: 4.76
• TPSA: 227.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.19
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[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]prop-2-enamide?

The IUPAC name of N-[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]prop-2-enamide (CID 172525028) is N-[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]prop-2-enamide.

What is the SMILES notation for N-[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]prop-2-enamide?

The canonical SMILES for N-[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]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)ccc1N1CCN(C2CCN(c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)[C@H](C)C2)C[C@@H]1C.

What is the InChIKey of N-[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]prop-2-enamide?

The InChIKey is PHTWASHNHIPGHS-DZRQTDJASA-N. The full InChI is InChI=1S/C56H62N12O8/c1-7-46(70)59-39-25-34(58-49-55(76)62(6)29-40(60-49)36-15-17-57-50(38(36)30-69)67-22-21-66-44(53(67)74)24-33-26-56(4,5)27-45(33)66)11-12-41(39)65-20-19-63(28-32(65)3)35-16-18-64(31(2)23-35)42-10-8-9-37-48(42)54(75)68(52(37)73)43-13-14-47(71)61-51(43)72/h7-12,15,17,24-25,29,31-32,35,43,69H,1,13-14,16,18-23,26-28,30H2,2-6H3,(H,58,60)(H,59,70)(H,61,71,72)/t31-,32+,35?,43?/m1/s1.

What are the key properties of N-[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]prop-2-enamide?

N-[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]prop-2-enamide has a molecular weight of 1031.19 g/mol, XLogP of 4.76, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]prop-2-enamide is sourced from PubChem (CID 172525028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).