4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

C50H54FN7O8 — CID 165383531

IUPAC4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCC(CN(C)Cc3ccc(CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)CC2)c2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C50H54FN7O8/c1-4-33-39(55-47(62)44(33)51)27-66-48-36-23-41(65-3)37(45(52)60)22-35(36)32(24-54-48)17-16-28-8-12-30(13-9-28)25-57(2)26-31-14-10-29(11-15-31)20-21-53-38-7-5-6-34-43(38)50(64)58(49(34)63)40-18-19-42(59)56-46(40)61/h5-7,10-11,14-15,22-24,28,30,33,39-40,44,53H,4,8-9,12-13,18-21,25-27H2,1-3H3,(H2,52,60)(H,55,62)(H,56,59,61)/t28?,30?,33-,39+,40?,44-/m0/s1
InChIKeyWHAKZFQTHKFAIM-OFUBSZSCSA-N
MW900.02 g/mol
LogP4.93
Rot. Bonds15

About 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 165383531) has the molecular formula C50H54FN7O8 and a molecular weight of 900.02 g/mol. Its IUPAC name is 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID165383531
Molecular FormulaC50H54FN7O8
Molecular Weight900.02 g/mol
Exact Mass899.40
IUPAC Name4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCC(CN(C)Cc3ccc(CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)CC2)c2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C50H54FN7O8/c1-4-33-39(55-47(62)44(33)51)27-66-48-36-23-41(65-3)37(45(52)60)22-35(36)32(24-54-48)17-16-28-8-12-30(13-9-28)25-57(2)26-31-14-10-29(11-15-31)20-21-53-38-7-5-6-34-43(38)50(64)58(49(34)63)40-18-19-42(59)56-46(40)61/h5-7,10-11,14-15,22-24,28,30,33,39-40,44,53H,4,8-9,12-13,18-21,25-27H2,1-3H3,(H2,52,60)(H,55,62)(H,56,59,61)/t28?,30?,33-,39+,40?,44-/m0/s1
InChIKeyWHAKZFQTHKFAIM-OFUBSZSCSA-N
XLogP4.93
TPSA202.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.02
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 165383531) is 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCC(CN(C)Cc3ccc(CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)CC2)c2cc(C(N)=O)c(OC)cc12.
What is the InChIKey of 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is WHAKZFQTHKFAIM-OFUBSZSCSA-N. The full InChI is InChI=1S/C50H54FN7O8/c1-4-33-39(55-47(62)44(33)51)27-66-48-36-23-41(65-3)37(45(52)60)22-35(36)32(24-54-48)17-16-28-8-12-30(13-9-28)25-57(2)26-31-14-10-29(11-15-31)20-21-53-38-7-5-6-34-43(38)50(64)58(49(34)63)40-18-19-42(59)56-46(40)61/h5-7,10-11,14-15,22-24,28,30,33,39-40,44,53H,4,8-9,12-13,18-21,25-27H2,1-3H3,(H2,52,60)(H,55,62)(H,56,59,61)/t28?,30?,33-,39+,40?,44-/m0/s1.
What are the key properties of 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 900.02 g/mol, XLogP of 4.93, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]phenyl]methyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 165383531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).