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

C51H56FN7O8 — CID 166733769

IUPAC4-[2-[4-[[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]propyl-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)CCCc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)CC2)c2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C51H56FN7O8/c1-4-34-40(56-48(63)45(34)52)28-67-49-37-24-42(66-3)38(46(53)61)23-36(37)33(26-55-49)19-18-30-12-16-32(17-13-30)27-58(2)22-6-7-29-10-14-31(15-11-29)25-54-39-9-5-8-35-44(39)51(65)59(50(35)64)41-20-21-43(60)57-47(41)62/h5,8-11,14-15,23-24,26,30,32,34,40-41,45,54H,4,6-7,12-13,16-17,20-22,25,27-28H2,1-3H3,(H2,53,61)(H,56,63)(H,57,60,62)/t30?,32?,34-,40+,41?,45-/m0/s1
InChIKeyKBEZBHNLNJOCKN-WFNKCONFSA-N
MW914.05 g/mol
LogP5.32
Rot. Bonds16

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

4-[2-[4-[[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]propyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 166733769) has the molecular formula C51H56FN7O8 and a molecular weight of 914.05 g/mol. Its IUPAC name is 4-[2-[4-[[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]propyl-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-[[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]propyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID166733769
Molecular FormulaC51H56FN7O8
Molecular Weight914.05 g/mol
Exact Mass913.42
IUPAC Name4-[2-[4-[[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]propyl-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)CCCc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)CC2)c2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C51H56FN7O8/c1-4-34-40(56-48(63)45(34)52)28-67-49-37-24-42(66-3)38(46(53)61)23-36(37)33(26-55-49)19-18-30-12-16-32(17-13-30)27-58(2)22-6-7-29-10-14-31(15-11-29)25-54-39-9-5-8-35-44(39)51(65)59(50(35)64)41-20-21-43(60)57-47(41)62/h5,8-11,14-15,23-24,26,30,32,34,40-41,45,54H,4,6-7,12-13,16-17,20-22,25,27-28H2,1-3H3,(H2,53,61)(H,56,63)(H,57,60,62)/t30?,32?,34-,40+,41?,45-/m0/s1
InChIKeyKBEZBHNLNJOCKN-WFNKCONFSA-N
XLogP5.32
TPSA202.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.05
LogP ≤ 55.32
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-[[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]propyl-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-[[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]propyl-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-[[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]propyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 166733769) is 4-[2-[4-[[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]propyl-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-[[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]propyl-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-[[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]propyl-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)CCCc3ccc(CNc4cccc5c4C(=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-[[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]propyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is KBEZBHNLNJOCKN-WFNKCONFSA-N. The full InChI is InChI=1S/C51H56FN7O8/c1-4-34-40(56-48(63)45(34)52)28-67-49-37-24-42(66-3)38(46(53)61)23-36(37)33(26-55-49)19-18-30-12-16-32(17-13-30)27-58(2)22-6-7-29-10-14-31(15-11-29)25-54-39-9-5-8-35-44(39)51(65)59(50(35)64)41-20-21-43(60)57-47(41)62/h5,8-11,14-15,23-24,26,30,32,34,40-41,45,54H,4,6-7,12-13,16-17,20-22,25,27-28H2,1-3H3,(H2,53,61)(H,56,63)(H,57,60,62)/t30?,32?,34-,40+,41?,45-/m0/s1.
What are the key properties of 4-[2-[4-[[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]propyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
4-[2-[4-[[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]propyl-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 914.05 g/mol, XLogP of 5.32, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]propyl-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 166733769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).