2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[[(3E)-3-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]prop-1-en-2-yl]amino]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione

C46H54N10O5 — CID 177363622

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[[(3E)-3-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]prop-1-en-2-yl]amino]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[[(3E)-3-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]prop-1-en-2-yl]amino]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 177363622) has the molecular formula C46H54N10O5 and a molecular weight of 827.00 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[[(3E)-3-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]prop-1-en-2-yl]amino]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[[(3E)-3-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]prop-1-en-2-yl]amino]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 177363622
• Molecular Formula: C46H54N10O5
• Molecular Weight: 827.00 g/mol
• Exact Mass: 826.43
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[[(3E)-3-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]prop-1-en-2-yl]amino]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: C=C(/C=C1/CN(c2cnc3c(c2C)NCCO3)CC/C1=C/C)Nc1ccc(N2CCC(CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1
• InChI: InChI=1S/C46H54N10O5/c1-4-32-13-17-55(39-26-49-44-42(30(39)3)47-14-22-61-44)28-33(32)23-29(2)50-34-5-9-40(48-25-34)54-15-11-31(12-16-54)27-52-18-20-53(21-19-52)35-6-7-36-37(24-35)46(60)56(45(36)59)38-8-10-41(57)51-43(38)58/h4-7,9,23-26,31,38,47,50H,2,8,10-22,27-28H2,1,3H3,(H,51,57,58)/b32-4-,33-23-
• InChIKey: GELJNDUBINFDOR-VBTDLQRRSA-N
• XLogP: 4.74
• TPSA: 155.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.00
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[[(3E)-3-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]prop-1-en-2-yl]amino]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[[(3E)-3-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]prop-1-en-2-yl]amino]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (CID 177363622) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[[(3E)-3-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]prop-1-en-2-yl]amino]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[[(3E)-3-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]prop-1-en-2-yl]amino]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[[(3E)-3-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]prop-1-en-2-yl]amino]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is C=C(/C=C1/CN(c2cnc3c(c2C)NCCO3)CC/C1=C/C)Nc1ccc(N2CCC(CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[[(3E)-3-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]prop-1-en-2-yl]amino]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is GELJNDUBINFDOR-VBTDLQRRSA-N. The full InChI is InChI=1S/C46H54N10O5/c1-4-32-13-17-55(39-26-49-44-42(30(39)3)47-14-22-61-44)28-33(32)23-29(2)50-34-5-9-40(48-25-34)54-15-11-31(12-16-54)27-52-18-20-53(21-19-52)35-6-7-36-37(24-35)46(60)56(45(36)59)38-8-10-41(57)51-43(38)58/h4-7,9,23-26,31,38,47,50H,2,8,10-22,27-28H2,1,3H3,(H,51,57,58)/b32-4-,33-23-.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[[(3E)-3-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]prop-1-en-2-yl]amino]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[[(3E)-3-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]prop-1-en-2-yl]amino]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 827.00 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[[(3E)-3-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]prop-1-en-2-yl]amino]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 177363622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).