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

C49H59FN8O9 — CID 161403432

IUPAC4-[2-[4-[[2-[(2R)-2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]morpholin-4-yl]ethyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCC[C@H]1C(COc2ncc(C#CC3CCC(CN(C)CCN4CCO[C@H](CCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)c3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F
InChIInChI=1S/C49H59FN8O9/c1-4-32-38(54-46(62)43(32)50)27-67-47-35-23-40(65-3)36(44(51)60)22-34(35)30(24-53-47)13-12-28-8-10-29(11-9-28)25-56(2)18-19-57-20-21-66-31(26-57)16-17-52-37-7-5-6-33-42(37)49(64)58(48(33)63)39-14-15-41(59)55-45(39)61/h5-7,22-24,28-29,31-32,38-39,43,52H,4,8-11,14-21,25-27H2,1-3H3,(H2,51,60)(H,54,62)(H,55,59,61)/t28?,29?,31-,32+,38?,39?,43+/m1/s1
InChIKeyVUNJTRIVARGWSU-FDEBBDKZSA-N
MW923.06 g/mol
LogP3.28
Rot. Bonds16

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

4-[2-[4-[[2-[(2R)-2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]morpholin-4-yl]ethyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 161403432) has the molecular formula C49H59FN8O9 and a molecular weight of 923.06 g/mol. Its IUPAC name is 4-[2-[4-[[2-[(2R)-2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]morpholin-4-yl]ethyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[2-[4-[[2-[(2R)-2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]morpholin-4-yl]ethyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID161403432
Molecular FormulaC49H59FN8O9
Molecular Weight923.06 g/mol
Exact Mass922.44
IUPAC Name4-[2-[4-[[2-[(2R)-2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]morpholin-4-yl]ethyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCC[C@H]1C(COc2ncc(C#CC3CCC(CN(C)CCN4CCO[C@H](CCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)c3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F
InChIInChI=1S/C49H59FN8O9/c1-4-32-38(54-46(62)43(32)50)27-67-47-35-23-40(65-3)36(44(51)60)22-34(35)30(24-53-47)13-12-28-8-10-29(11-9-28)25-56(2)18-19-57-20-21-66-31(26-57)16-17-52-37-7-5-6-33-42(37)49(64)58(48(33)63)39-14-15-41(59)55-45(39)61/h5-7,22-24,28-29,31-32,38-39,43,52H,4,8-11,14-21,25-27H2,1-3H3,(H2,51,60)(H,54,62)(H,55,59,61)/t28?,29?,31-,32+,38?,39?,43+/m1/s1
InChIKeyVUNJTRIVARGWSU-FDEBBDKZSA-N
XLogP3.28
TPSA214.83 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.06
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[[2-[(2R)-2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]morpholin-4-yl]ethyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(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-[[2-[(2R)-2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]morpholin-4-yl]ethyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 4-[2-[4-[[2-[(2R)-2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]morpholin-4-yl]ethyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 161403432) is 4-[2-[4-[[2-[(2R)-2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]morpholin-4-yl]ethyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 4-[2-[4-[[2-[(2R)-2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]morpholin-4-yl]ethyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 4-[2-[4-[[2-[(2R)-2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]morpholin-4-yl]ethyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is CC[C@H]1C(COc2ncc(C#CC3CCC(CN(C)CCN4CCO[C@H](CCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)c3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F.
What is the InChIKey of 4-[2-[4-[[2-[(2R)-2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]morpholin-4-yl]ethyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is VUNJTRIVARGWSU-FDEBBDKZSA-N. The full InChI is InChI=1S/C49H59FN8O9/c1-4-32-38(54-46(62)43(32)50)27-67-47-35-23-40(65-3)36(44(51)60)22-34(35)30(24-53-47)13-12-28-8-10-29(11-9-28)25-56(2)18-19-57-20-21-66-31(26-57)16-17-52-37-7-5-6-33-42(37)49(64)58(48(33)63)39-14-15-41(59)55-45(39)61/h5-7,22-24,28-29,31-32,38-39,43,52H,4,8-11,14-21,25-27H2,1-3H3,(H2,51,60)(H,54,62)(H,55,59,61)/t28?,29?,31-,32+,38?,39?,43+/m1/s1.
What are the key properties of 4-[2-[4-[[2-[(2R)-2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]morpholin-4-yl]ethyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
4-[2-[4-[[2-[(2R)-2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]morpholin-4-yl]ethyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 923.06 g/mol, XLogP of 3.28, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[2-[(2R)-2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]morpholin-4-yl]ethyl-methylamino]methyl]cyclohexyl]ethynyl]-1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 161403432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).