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

C60H73N11O6 — CID 172524981

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

N-[2-[(2S)-4-[(2R)-1-[2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]-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]phenyl]prop-2-enamide (PubChem CID 172524981) has the molecular formula C60H73N11O6 and a molecular weight of 1044.31 g/mol. Its IUPAC name is N-[2-[(2S)-4-[(2R)-1-[2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]-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]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-4-[(2R)-1-[2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]-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]phenyl]prop-2-enamide
• PubChem CID: 172524981
• Molecular Formula: C60H73N11O6
• Molecular Weight: 1044.31 g/mol
• Exact Mass: 1043.57
• IUPAC Name: N-[2-[(2S)-4-[(2R)-1-[2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]-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]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(c3cc4c(cc3C)C(=O)N(C3CCC(C)(C)CC3)C4=O)[C@H](C)C2)C[C@@H]1C
• InChI: InChI=1S/C60H73N11O6/c1-10-52(73)63-46-28-39(62-53-58(77)65(9)33-47(64-53)42-15-19-61-54(45(42)34-72)70-24-23-69-50(57(70)76)27-38-30-60(7,8)31-51(38)69)11-12-48(46)68-22-21-66(32-37(68)4)41-16-20-67(36(3)26-41)49-29-44-43(25-35(49)2)55(74)71(56(44)75)40-13-17-59(5,6)18-14-40/h10-12,15,19,25,27-29,33,36-37,40-41,72H,1,13-14,16-18,20-24,26,30-32,34H2,2-9H3,(H,62,64)(H,63,73)/t36-,37+,41?/m1/s1
• InChIKey: UKXJPZZQDLSTBO-KBVGCOJTSA-N
• XLogP: 8.23
• TPSA: 181.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.31
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[2-[(2S)-4-[(2R)-1-[2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]-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]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[(2S)-4-[(2R)-1-[2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]-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]phenyl]prop-2-enamide (CID 172524981) is N-[2-[(2S)-4-[(2R)-1-[2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]-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]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[(2S)-4-[(2R)-1-[2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]-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]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(c3cc4c(cc3C)C(=O)N(C3CCC(C)(C)CC3)C4=O)[C@H](C)C2)C[C@@H]1C.

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

The InChIKey is UKXJPZZQDLSTBO-KBVGCOJTSA-N. The full InChI is InChI=1S/C60H73N11O6/c1-10-52(73)63-46-28-39(62-53-58(77)65(9)33-47(64-53)42-15-19-61-54(45(42)34-72)70-24-23-69-50(57(70)76)27-38-30-60(7,8)31-51(38)69)11-12-48(46)68-22-21-66(32-37(68)4)41-16-20-67(36(3)26-41)49-29-44-43(25-35(49)2)55(74)71(56(44)75)40-13-17-59(5,6)18-14-40/h10-12,15,19,25,27-29,33,36-37,40-41,72H,1,13-14,16-18,20-24,26,30-32,34H2,2-9H3,(H,62,64)(H,63,73)/t36-,37+,41?/m1/s1.

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

N-[2-[(2S)-4-[(2R)-1-[2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]-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]phenyl]prop-2-enamide has a molecular weight of 1044.31 g/mol, XLogP of 8.23, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-4-[(2R)-1-[2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]-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]phenyl]prop-2-enamide is sourced from PubChem (CID 172524981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).