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

C56H62N12O8 — CID 170160428

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]-3-methoxypyrazin-2-yl]amino]-2-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-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]-3-methoxypyrazin-2-yl]amino]-2-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 170160428) has the molecular formula C56H62N12O8 and a molecular weight of 1031.19 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]-3-methoxypyrazin-2-yl]amino]-2-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-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]-3-methoxypyrazin-2-yl]amino]-2-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 170160428
• Molecular Formula: C56H62N12O8
• Molecular Weight: 1031.19 g/mol
• Exact Mass: 1030.48
• 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]-3-methoxypyrazin-2-yl]amino]-2-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide
• SMILES: COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)nc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)[C@H](C)C3)C[C@@H]2C)c(C=CC(N)=O)c1
• InChI: InChI=1S/C56H62N12O8/c1-31-22-36(15-17-64(31)37-8-9-39-40(25-37)54(74)68(53(39)73)44-11-13-48(71)62-51(44)72)63-18-19-65(32(2)29-63)43-10-7-35(23-33(43)6-12-47(57)70)60-49-52(76-5)59-28-42(61-49)38-14-16-58-50(41(38)30-69)67-21-20-66-45(55(67)75)24-34-26-56(3,4)27-46(34)66/h6-10,12,14,16,23-25,28,31-32,36,44,69H,11,13,15,17-22,26-27,29-30H2,1-5H3,(H2,57,70)(H,60,61)(H,62,71,72)/t31-,32+,36?,44?/m1/s1
• InChIKey: FHTWAYJQDFZGRH-RTMDZTFRSA-N
• XLogP: 4.84
• TPSA: 241.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.19
LogP ≤ 5	4.84
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 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]-3-methoxypyrazin-2-yl]amino]-2-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-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]-3-methoxypyrazin-2-yl]amino]-2-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide (CID 170160428) 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]-3-methoxypyrazin-2-yl]amino]-2-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-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]-3-methoxypyrazin-2-yl]amino]-2-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-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]-3-methoxypyrazin-2-yl]amino]-2-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide is COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)nc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)[C@H](C)C3)C[C@@H]2C)c(C=CC(N)=O)c1.

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

The InChIKey is FHTWAYJQDFZGRH-RTMDZTFRSA-N. The full InChI is InChI=1S/C56H62N12O8/c1-31-22-36(15-17-64(31)37-8-9-39-40(25-37)54(74)68(53(39)73)44-11-13-48(71)62-51(44)72)63-18-19-65(32(2)29-63)43-10-7-35(23-33(43)6-12-47(57)70)60-49-52(76-5)59-28-42(61-49)38-14-16-58-50(41(38)30-69)67-21-20-66-45(55(67)75)24-34-26-56(3,4)27-46(34)66/h6-10,12,14,16,23-25,28,31-32,36,44,69H,11,13,15,17-22,26-27,29-30H2,1-5H3,(H2,57,70)(H,60,61)(H,62,71,72)/t31-,32+,36?,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]-3-methoxypyrazin-2-yl]amino]-2-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-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]-3-methoxypyrazin-2-yl]amino]-2-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 1031.19 g/mol, XLogP of 4.84, 12 rotatable bonds, 4 hydrogen bond donors, and 16 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]-3-methoxypyrazin-2-yl]amino]-2-[(2S)-4-[(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 170160428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).