4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide

C48H53FN8O5 — CID 155640094

IUPAC4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)CC4)c(F)c3)C2(C)C)c2cccnc12
InChIInChI=1S/C48H53FN8O5/c1-47(2)45(48(3,4)46(47)62-39-14-11-36(50-5)41-34(39)7-6-18-51-41)53-42(59)30-8-12-37(35(49)26-30)56-19-16-29(17-20-56)27-54-21-23-55(24-22-54)32-9-10-33-31(25-32)28-57(44(33)61)38-13-15-40(58)52-43(38)60/h6-12,14,18,25-26,29,38,45-46H,13,15-17,19-24,27-28H2,1-4H3,(H,53,59)(H,52,58,60)/t38-,45?,46?/m0/s1
InChIKeySTZUAWYZCRYPQD-BUNCEZSVSA-N
MW841.00 g/mol
LogP6.34
Rot. Bonds9

About 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide

4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide (PubChem CID 155640094) has the molecular formula C48H53FN8O5 and a molecular weight of 841.00 g/mol. Its IUPAC name is 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide.

Molecular Properties

Compound Name4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide
PubChem CID155640094
Molecular FormulaC48H53FN8O5
Molecular Weight841.00 g/mol
Exact Mass840.41
IUPAC Name4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)CC4)c(F)c3)C2(C)C)c2cccnc12
InChIInChI=1S/C48H53FN8O5/c1-47(2)45(48(3,4)46(47)62-39-14-11-36(50-5)41-34(39)7-6-18-51-41)53-42(59)30-8-12-37(35(49)26-30)56-19-16-29(17-20-56)27-54-21-23-55(24-22-54)32-9-10-33-31(25-32)28-57(44(33)61)38-13-15-40(58)52-43(38)60/h6-12,14,18,25-26,29,38,45-46H,13,15-17,19-24,27-28H2,1-4H3,(H,53,59)(H,52,58,60)/t38-,45?,46?/m0/s1
InChIKeySTZUAWYZCRYPQD-BUNCEZSVSA-N
XLogP6.34
TPSA131.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.00
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide?
The IUPAC name of 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide (CID 155640094) is 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide.
What is the SMILES notation for 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide?
The canonical SMILES for 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)CC4)c(F)c3)C2(C)C)c2cccnc12.
What is the InChIKey of 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide?
The InChIKey is STZUAWYZCRYPQD-BUNCEZSVSA-N. The full InChI is InChI=1S/C48H53FN8O5/c1-47(2)45(48(3,4)46(47)62-39-14-11-36(50-5)41-34(39)7-6-18-51-41)53-42(59)30-8-12-37(35(49)26-30)56-19-16-29(17-20-56)27-54-21-23-55(24-22-54)32-9-10-33-31(25-32)28-57(44(33)61)38-13-15-40(58)52-43(38)60/h6-12,14,18,25-26,29,38,45-46H,13,15-17,19-24,27-28H2,1-4H3,(H,53,59)(H,52,58,60)/t38-,45?,46?/m0/s1.
What are the key properties of 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide?
4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide has a molecular weight of 841.00 g/mol, XLogP of 6.34, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide is sourced from PubChem (CID 155640094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).