3-[6-[4-[[3-[6-[5-chloro-1-methyl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-4-yl]pyrrolidin-1-yl]methyl]-8-(2-methoxyethoxy)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C55H54ClFN10O8 — CID 169206351

IUPAC3-[6-[4-[[3-[6-[5-chloro-1-methyl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-4-yl]pyrrolidin-1-yl]methyl]-8-(2-methoxyethoxy)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOCCOc1ccnc2c(CN3CCC(c4cc(-c5nc6c(ccn6C)c(CN6CCCC6)c5Cl)c(F)c5c4C(=O)N(C4CCC(=O)NC4=O)C5)C3)cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc12
InChIInChI=1S/C55H54ClFN10O8/c1-63-17-13-34-37(27-64-15-3-4-16-64)46(56)49(62-51(34)63)36-23-35(45-38(47(36)57)28-67(55(45)73)41-8-10-44(69)61-53(41)71)30-12-18-65(24-30)25-32-22-39(59-50-42(75-20-19-74-2)11-14-58-48(32)50)29-5-6-33-31(21-29)26-66(54(33)72)40-7-9-43(68)60-52(40)70/h5-6,11,13-14,17,21-23,30,40-41H,3-4,7-10,12,15-16,18-20,24-28H2,1-2H3,(H,60,68,70)(H,61,69,71)
InChIKeyNIRGNADOGILAMM-UHFFFAOYSA-N
MW1037.55 g/mol
LogP5.78
Rot. Bonds13

About 3-[6-[4-[[3-[6-[5-chloro-1-methyl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-4-yl]pyrrolidin-1-yl]methyl]-8-(2-methoxyethoxy)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[3-[6-[5-chloro-1-methyl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-4-yl]pyrrolidin-1-yl]methyl]-8-(2-methoxyethoxy)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169206351) has the molecular formula C55H54ClFN10O8 and a molecular weight of 1037.55 g/mol. Its IUPAC name is 3-[6-[4-[[3-[6-[5-chloro-1-methyl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-4-yl]pyrrolidin-1-yl]methyl]-8-(2-methoxyethoxy)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[[3-[6-[5-chloro-1-methyl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-4-yl]pyrrolidin-1-yl]methyl]-8-(2-methoxyethoxy)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169206351
Molecular FormulaC55H54ClFN10O8
Molecular Weight1037.55 g/mol
Exact Mass1036.38
IUPAC Name3-[6-[4-[[3-[6-[5-chloro-1-methyl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-4-yl]pyrrolidin-1-yl]methyl]-8-(2-methoxyethoxy)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOCCOc1ccnc2c(CN3CCC(c4cc(-c5nc6c(ccn6C)c(CN6CCCC6)c5Cl)c(F)c5c4C(=O)N(C4CCC(=O)NC4=O)C5)C3)cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc12
InChIInChI=1S/C55H54ClFN10O8/c1-63-17-13-34-37(27-64-15-3-4-16-64)46(56)49(62-51(34)63)36-23-35(45-38(47(36)57)28-67(55(45)73)41-8-10-44(69)61-53(41)71)30-12-18-65(24-30)25-32-22-39(59-50-42(75-20-19-74-2)11-14-58-48(32)50)29-5-6-33-31(21-29)26-66(54(33)72)40-7-9-43(68)60-52(40)70/h5-6,11,13-14,17,21-23,30,40-41H,3-4,7-10,12,15-16,18-20,24-28H2,1-2H3,(H,60,68,70)(H,61,69,71)
InChIKeyNIRGNADOGILAMM-UHFFFAOYSA-N
XLogP5.78
TPSA201.50 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.55
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[[3-[6-[5-chloro-1-methyl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-4-yl]pyrrolidin-1-yl]methyl]-8-(2-methoxyethoxy)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[3-[6-[5-chloro-1-methyl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-4-yl]pyrrolidin-1-yl]methyl]-8-(2-methoxyethoxy)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[[3-[6-[5-chloro-1-methyl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-4-yl]pyrrolidin-1-yl]methyl]-8-(2-methoxyethoxy)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169206351) is 3-[6-[4-[[3-[6-[5-chloro-1-methyl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-4-yl]pyrrolidin-1-yl]methyl]-8-(2-methoxyethoxy)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[[3-[6-[5-chloro-1-methyl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-4-yl]pyrrolidin-1-yl]methyl]-8-(2-methoxyethoxy)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[[3-[6-[5-chloro-1-methyl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-4-yl]pyrrolidin-1-yl]methyl]-8-(2-methoxyethoxy)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COCCOc1ccnc2c(CN3CCC(c4cc(-c5nc6c(ccn6C)c(CN6CCCC6)c5Cl)c(F)c5c4C(=O)N(C4CCC(=O)NC4=O)C5)C3)cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc12.
What is the InChIKey of 3-[6-[4-[[3-[6-[5-chloro-1-methyl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-4-yl]pyrrolidin-1-yl]methyl]-8-(2-methoxyethoxy)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NIRGNADOGILAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H54ClFN10O8/c1-63-17-13-34-37(27-64-15-3-4-16-64)46(56)49(62-51(34)63)36-23-35(45-38(47(36)57)28-67(55(45)73)41-8-10-44(69)61-53(41)71)30-12-18-65(24-30)25-32-22-39(59-50-42(75-20-19-74-2)11-14-58-48(32)50)29-5-6-33-31(21-29)26-66(54(33)72)40-7-9-43(68)60-52(40)70/h5-6,11,13-14,17,21-23,30,40-41H,3-4,7-10,12,15-16,18-20,24-28H2,1-2H3,(H,60,68,70)(H,61,69,71).
What are the key properties of 3-[6-[4-[[3-[6-[5-chloro-1-methyl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-4-yl]pyrrolidin-1-yl]methyl]-8-(2-methoxyethoxy)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[[3-[6-[5-chloro-1-methyl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-4-yl]pyrrolidin-1-yl]methyl]-8-(2-methoxyethoxy)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1037.55 g/mol, XLogP of 5.78, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[3-[6-[5-chloro-1-methyl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-4-yl]pyrrolidin-1-yl]methyl]-8-(2-methoxyethoxy)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169206351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).