2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]isoindole-1,3-dione

C49H53N7O7 — CID 155621023

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]isoindole-1,3-dione
SMILES[C-]#[N+]c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCC(N4CCN(C(=O)CCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC2)c(CC)cc1C3=O
InChIInChI=1S/C49H53N7O7/c1-5-29-26-34-35(49(2,3)45-43(44(34)59)32-14-13-30(50-4)27-36(32)51-45)28-38(29)54-19-17-31(18-20-54)53-21-23-55(24-22-53)41(58)12-7-6-8-25-63-39-11-9-10-33-42(39)48(62)56(47(33)61)37-15-16-40(57)52-46(37)60/h9-11,13-14,26-28,31,37,51H,5-8,12,15-25H2,1-3H3,(H,52,57,60)
InChIKeyPGUUQLZNBZYLBO-UHFFFAOYSA-N
MW852.00 g/mol
LogP6.30
Rot. Bonds11

About 2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]isoindole-1,3-dione (PubChem CID 155621023) has the molecular formula C49H53N7O7 and a molecular weight of 852.00 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]isoindole-1,3-dione
PubChem CID155621023
Molecular FormulaC49H53N7O7
Molecular Weight852.00 g/mol
Exact Mass851.40
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]isoindole-1,3-dione
SMILES[C-]#[N+]c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCC(N4CCN(C(=O)CCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC2)c(CC)cc1C3=O
InChIInChI=1S/C49H53N7O7/c1-5-29-26-34-35(49(2,3)45-43(44(34)59)32-14-13-30(50-4)27-36(32)51-45)28-38(29)54-19-17-31(18-20-54)53-21-23-55(24-22-53)41(58)12-7-6-8-25-63-39-11-9-10-33-42(39)48(62)56(47(33)61)37-15-16-40(57)52-46(37)60/h9-11,13-14,26-28,31,37,51H,5-8,12,15-25H2,1-3H3,(H,52,57,60)
InChIKeyPGUUQLZNBZYLBO-UHFFFAOYSA-N
XLogP6.30
TPSA156.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.00
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]isoindole-1,3-dione with MolForge

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Related Compounds

N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide
CID 44602101
N-[(1S)-1-[6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
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N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanamide
CID 138611562
N-[3-[3-[amino(sulfanyl)methyl]phenyl]-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]propanamide
CID 138628564
N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]propanamide
CID 138628566
N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexylamino]propanamide
CID 138630172
N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl-methylamino]propanamide
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CID 147794927
4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
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CID 156805953
4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
CID 157075458

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]isoindole-1,3-dione (CID 155621023) is 2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]isoindole-1,3-dione is [C-]#[N+]c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCC(N4CCN(C(=O)CCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC2)c(CC)cc1C3=O.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]isoindole-1,3-dione?
The InChIKey is PGUUQLZNBZYLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53N7O7/c1-5-29-26-34-35(49(2,3)45-43(44(34)59)32-14-13-30(50-4)27-36(32)51-45)28-38(29)54-19-17-31(18-20-54)53-21-23-55(24-22-53)41(58)12-7-6-8-25-63-39-11-9-10-33-42(39)48(62)56(47(33)61)37-15-16-40(57)52-46(37)60/h9-11,13-14,26-28,31,37,51H,5-8,12,15-25H2,1-3H3,(H,52,57,60).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]isoindole-1,3-dione has a molecular weight of 852.00 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]isoindole-1,3-dione is sourced from PubChem (CID 155621023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).