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

C41H49FN6O12 — CID 138694163

IUPAC1-[[(2S,3S,4S)-1-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-4-carboxamide
SMILESCC[C@@H]1[C@H](F)C(=O)N(CCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)[C@@H]1COc1ncc(C(N)=O)c2ccc(OC)cc12
InChIInChI=1S/C41H49FN6O12/c1-3-25-32(23-60-38-28-21-24(55-2)7-8-26(28)29(22-45-38)36(43)50)47(41(54)35(25)42)12-14-57-16-18-59-20-19-58-17-15-56-13-11-44-30-6-4-5-27-34(30)40(53)48(39(27)52)31-9-10-33(49)46-37(31)51/h4-8,21-22,25,31-32,35,44H,3,9-20,23H2,1-2H3,(H2,43,50)(H,46,49,51)/t25-,31?,32+,35-/m0/s1
InChIKeyCRBOVFHICWFXQK-LGFLGKCASA-N
MW836.87 g/mol
LogP1.88
Rot. Bonds23

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

1-[[(2S,3S,4S)-1-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-4-carboxamide (PubChem CID 138694163) has the molecular formula C41H49FN6O12 and a molecular weight of 836.87 g/mol. Its IUPAC name is 1-[[(2S,3S,4S)-1-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-[[(2S,3S,4S)-1-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-4-carboxamide
PubChem CID138694163
Molecular FormulaC41H49FN6O12
Molecular Weight836.87 g/mol
Exact Mass836.34
IUPAC Name1-[[(2S,3S,4S)-1-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-4-carboxamide
SMILESCC[C@@H]1[C@H](F)C(=O)N(CCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)[C@@H]1COc1ncc(C(N)=O)c2ccc(OC)cc12
InChIInChI=1S/C41H49FN6O12/c1-3-25-32(23-60-38-28-21-24(55-2)7-8-26(28)29(22-45-38)36(43)50)47(41(54)35(25)42)12-14-57-16-18-59-20-19-58-17-15-56-13-11-44-30-6-4-5-27-34(30)40(53)48(39(27)52)31-9-10-33(49)46-37(31)51/h4-8,21-22,25,31-32,35,44H,3,9-20,23H2,1-2H3,(H2,43,50)(H,46,49,51)/t25-,31?,32+,35-/m0/s1
InChIKeyCRBOVFHICWFXQK-LGFLGKCASA-N
XLogP1.88
TPSA227.25 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.87
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S,4S)-1-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-4-carboxamide?
The IUPAC name of 1-[[(2S,3S,4S)-1-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-4-carboxamide (CID 138694163) is 1-[[(2S,3S,4S)-1-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-4-carboxamide.
What is the SMILES notation for 1-[[(2S,3S,4S)-1-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-4-carboxamide?
The canonical SMILES for 1-[[(2S,3S,4S)-1-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-4-carboxamide is CC[C@@H]1[C@H](F)C(=O)N(CCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)[C@@H]1COc1ncc(C(N)=O)c2ccc(OC)cc12.
What is the InChIKey of 1-[[(2S,3S,4S)-1-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-4-carboxamide?
The InChIKey is CRBOVFHICWFXQK-LGFLGKCASA-N. The full InChI is InChI=1S/C41H49FN6O12/c1-3-25-32(23-60-38-28-21-24(55-2)7-8-26(28)29(22-45-38)36(43)50)47(41(54)35(25)42)12-14-57-16-18-59-20-19-58-17-15-56-13-11-44-30-6-4-5-27-34(30)40(53)48(39(27)52)31-9-10-33(49)46-37(31)51/h4-8,21-22,25,31-32,35,44H,3,9-20,23H2,1-2H3,(H2,43,50)(H,46,49,51)/t25-,31?,32+,35-/m0/s1.
What are the key properties of 1-[[(2S,3S,4S)-1-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-4-carboxamide?
1-[[(2S,3S,4S)-1-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-4-carboxamide has a molecular weight of 836.87 g/mol, XLogP of 1.88, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S,4S)-1-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-4-carboxamide is sourced from PubChem (CID 138694163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).