N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[2-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl-ethylamino]methyl]phenyl]-3-[3-ethoxypropyl(ethyl)amino]-2-methylcyclohexa-2,4-diene-1-carboxamide

C57H78N10O8 — CID 167310622

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[2-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl-ethylamino]methyl]phenyl]-3-[3-ethoxypropyl(ethyl)amino]-2-methylcyclohexa-2,4-diene-1-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[2-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl-ethylamino]methyl]phenyl]-3-[3-ethoxypropyl(ethyl)amino]-2-methylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 167310622) has the molecular formula C57H78N10O8 and a molecular weight of 1031.31 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[2-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl-ethylamino]methyl]phenyl]-3-[3-ethoxypropyl(ethyl)amino]-2-methylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[2-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl-ethylamino]methyl]phenyl]-3-[3-ethoxypropyl(ethyl)amino]-2-methylcyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 167310622
• Molecular Formula: C57H78N10O8
• Molecular Weight: 1031.31 g/mol
• Exact Mass: 1030.60
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[2-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl-ethylamino]methyl]phenyl]-3-[3-ethoxypropyl(ethyl)amino]-2-methylcyclohexa-2,4-diene-1-carboxamide
• SMILES: CCOCCCN(CC)C1=C(C)C(C(=O)NCc2c(C)cc(C)[nH]c2=O)CC(c2ccc(CN(CC)CCNCC(=O)N3CCN(CCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)=C1
• InChI: InChI=1S/C57H78N10O8/c1-7-63(37-41-16-18-42(19-17-41)43-33-45(40(6)49(34-43)65(8-2)25-13-31-75-9-3)53(70)60-35-46-38(4)32-39(5)61-54(46)71)26-23-58-36-51(69)66-29-27-64(28-30-66)24-11-10-22-59-47-15-12-14-44-52(47)57(74)67(56(44)73)48-20-21-50(68)62-55(48)72/h12,14-19,32,34,45,48,58-59H,7-11,13,20-31,33,35-37H2,1-6H3,(H,60,70)(H,61,71)(H,62,68,72)
• InChIKey: FUXVEFAWHUYILR-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 208.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.31
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[2-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl-ethylamino]methyl]phenyl]-3-[3-ethoxypropyl(ethyl)amino]-2-methylcyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[2-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl-ethylamino]methyl]phenyl]-3-[3-ethoxypropyl(ethyl)amino]-2-methylcyclohexa-2,4-diene-1-carboxamide (CID 167310622) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[2-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl-ethylamino]methyl]phenyl]-3-[3-ethoxypropyl(ethyl)amino]-2-methylcyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[2-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl-ethylamino]methyl]phenyl]-3-[3-ethoxypropyl(ethyl)amino]-2-methylcyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[2-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl-ethylamino]methyl]phenyl]-3-[3-ethoxypropyl(ethyl)amino]-2-methylcyclohexa-2,4-diene-1-carboxamide is CCOCCCN(CC)C1=C(C)C(C(=O)NCc2c(C)cc(C)[nH]c2=O)CC(c2ccc(CN(CC)CCNCC(=O)N3CCN(CCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)=C1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[2-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl-ethylamino]methyl]phenyl]-3-[3-ethoxypropyl(ethyl)amino]-2-methylcyclohexa-2,4-diene-1-carboxamide?

The InChIKey is FUXVEFAWHUYILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H78N10O8/c1-7-63(37-41-16-18-42(19-17-41)43-33-45(40(6)49(34-43)65(8-2)25-13-31-75-9-3)53(70)60-35-46-38(4)32-39(5)61-54(46)71)26-23-58-36-51(69)66-29-27-64(28-30-66)24-11-10-22-59-47-15-12-14-44-52(47)57(74)67(56(44)73)48-20-21-50(68)62-55(48)72/h12,14-19,32,34,45,48,58-59H,7-11,13,20-31,33,35-37H2,1-6H3,(H,60,70)(H,61,71)(H,62,68,72).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[2-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl-ethylamino]methyl]phenyl]-3-[3-ethoxypropyl(ethyl)amino]-2-methylcyclohexa-2,4-diene-1-carboxamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[2-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl-ethylamino]methyl]phenyl]-3-[3-ethoxypropyl(ethyl)amino]-2-methylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 1031.31 g/mol, XLogP of 4.58, 26 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[2-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl-ethylamino]methyl]phenyl]-3-[3-ethoxypropyl(ethyl)amino]-2-methylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 167310622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).