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]-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

C40H47FN6O12 — CID 138728170

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]-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OC[C@@H]3[C@H](C)[C@H](F)C(=O)N3CCOCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nccc2cc1C(N)=O
InChIInChI=1S/C40H47FN6O12/c1-23-30(22-59-37-26-21-31(54-2)27(35(42)49)20-24(26)8-9-44-37)46(40(53)34(23)41)11-13-56-15-17-58-19-18-57-16-14-55-12-10-43-28-5-3-4-25-33(28)39(52)47(38(25)51)29-6-7-32(48)45-36(29)50/h3-5,8-9,20-21,23,29-30,34,43H,6-7,10-19,22H2,1-2H3,(H2,42,49)(H,45,48,50)/t23-,29?,30+,34-/m0/s1
InChIKeyOPYRPOYYUPCALY-YXPXUOEVSA-N
MW822.84 g/mol
LogP1.49
Rot. Bonds22

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]-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-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]-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 138728170) has the molecular formula C40H47FN6O12 and a molecular weight of 822.84 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]-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-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]-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID138728170
Molecular FormulaC40H47FN6O12
Molecular Weight822.84 g/mol
Exact Mass822.32
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]-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OC[C@@H]3[C@H](C)[C@H](F)C(=O)N3CCOCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nccc2cc1C(N)=O
InChIInChI=1S/C40H47FN6O12/c1-23-30(22-59-37-26-21-31(54-2)27(35(42)49)20-24(26)8-9-44-37)46(40(53)34(23)41)11-13-56-15-17-58-19-18-57-16-14-55-12-10-43-28-5-3-4-25-33(28)39(52)47(38(25)51)29-6-7-32(48)45-36(29)50/h3-5,8-9,20-21,23,29-30,34,43H,6-7,10-19,22H2,1-2H3,(H2,42,49)(H,45,48,50)/t23-,29?,30+,34-/m0/s1
InChIKeyOPYRPOYYUPCALY-YXPXUOEVSA-N
XLogP1.49
TPSA227.25 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.84
LogP ≤ 51.49
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]-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-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]-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-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]-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 138728170) 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]-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-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]-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-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]-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is COc1cc2c(OC[C@@H]3[C@H](C)[C@H](F)C(=O)N3CCOCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nccc2cc1C(N)=O.
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]-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is OPYRPOYYUPCALY-YXPXUOEVSA-N. The full InChI is InChI=1S/C40H47FN6O12/c1-23-30(22-59-37-26-21-31(54-2)27(35(42)49)20-24(26)8-9-44-37)46(40(53)34(23)41)11-13-56-15-17-58-19-18-57-16-14-55-12-10-43-28-5-3-4-25-33(28)39(52)47(38(25)51)29-6-7-32(48)45-36(29)50/h3-5,8-9,20-21,23,29-30,34,43H,6-7,10-19,22H2,1-2H3,(H2,42,49)(H,45,48,50)/t23-,29?,30+,34-/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]-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-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]-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 822.84 g/mol, XLogP of 1.49, 22 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]-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 138728170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).