4-[[5-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C38H36FN9O6 — CID 164624377

IUPAC4-[[5-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1c(-c2nc3ccc(N4CCN(C(=O)CCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3[nH]2)c(=O)[nH]c2cccc(F)c12
InChIInChI=1S/C38H36FN9O6/c39-22-6-4-8-25-31(22)33(40)32(36(52)44-25)34-42-23-11-10-20(19-26(23)43-34)46-15-17-47(18-16-46)29(50)9-1-2-14-41-24-7-3-5-21-30(24)38(54)48(37(21)53)27-12-13-28(49)45-35(27)51/h3-8,10-11,19,27,41H,1-2,9,12-18H2,(H,42,43)(H3,40,44,52)(H,45,49,51)
InChIKeyMSGCDHXTWFWAJI-UHFFFAOYSA-N
MW733.76 g/mol
LogP3.12
Rot. Bonds9

About 4-[[5-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[5-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 164624377) has the molecular formula C38H36FN9O6 and a molecular weight of 733.76 g/mol. Its IUPAC name is 4-[[5-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[5-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID164624377
Molecular FormulaC38H36FN9O6
Molecular Weight733.76 g/mol
Exact Mass733.28
IUPAC Name4-[[5-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1c(-c2nc3ccc(N4CCN(C(=O)CCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3[nH]2)c(=O)[nH]c2cccc(F)c12
InChIInChI=1S/C38H36FN9O6/c39-22-6-4-8-25-31(22)33(40)32(36(52)44-25)34-42-23-11-10-20(19-26(23)43-34)46-15-17-47(18-16-46)29(50)9-1-2-14-41-24-7-3-5-21-30(24)38(54)48(37(21)53)27-12-13-28(49)45-35(27)51/h3-8,10-11,19,27,41H,1-2,9,12-18H2,(H,42,43)(H3,40,44,52)(H,45,49,51)
InChIKeyMSGCDHXTWFWAJI-UHFFFAOYSA-N
XLogP3.12
TPSA206.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.76
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[5-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[5-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 164624377) is 4-[[5-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[5-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[5-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1c(-c2nc3ccc(N4CCN(C(=O)CCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3[nH]2)c(=O)[nH]c2cccc(F)c12.
What is the InChIKey of 4-[[5-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is MSGCDHXTWFWAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36FN9O6/c39-22-6-4-8-25-31(22)33(40)32(36(52)44-25)34-42-23-11-10-20(19-26(23)43-34)46-15-17-47(18-16-46)29(50)9-1-2-14-41-24-7-3-5-21-30(24)38(54)48(37(21)53)27-12-13-28(49)45-35(27)51/h3-8,10-11,19,27,41H,1-2,9,12-18H2,(H,42,43)(H3,40,44,52)(H,45,49,51).
What are the key properties of 4-[[5-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[5-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 733.76 g/mol, XLogP of 3.12, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 164624377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).