4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide

C43H38FN7O8 — CID 147794927

IUPAC4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide
SMILESCNC(=O)c1cnc2ccc(-c3ccc(C(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc2c1Nc1ccccc1
InChIInChI=1S/C43H38FN7O8/c1-45-39(54)30-22-48-32-15-13-24(20-29(32)38(30)49-26-8-3-2-4-9-26)25-12-14-27(31(44)21-25)40(55)47-19-6-5-18-46-36(53)23-59-34-11-7-10-28-37(34)43(58)51(42(28)57)33-16-17-35(52)50-41(33)56/h2-4,7-15,20-22,33H,5-6,16-19,23H2,1H3,(H,45,54)(H,46,53)(H,47,55)(H,48,49)(H,50,52,56)
InChIKeyHKJFXJWJFBNDBX-UHFFFAOYSA-N
MW799.82 g/mol
LogP4.25
Rot. Bonds14

About 4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide

4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide (PubChem CID 147794927) has the molecular formula C43H38FN7O8 and a molecular weight of 799.82 g/mol. Its IUPAC name is 4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide
PubChem CID147794927
Molecular FormulaC43H38FN7O8
Molecular Weight799.82 g/mol
Exact Mass799.28
IUPAC Name4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide
SMILESCNC(=O)c1cnc2ccc(-c3ccc(C(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc2c1Nc1ccccc1
InChIInChI=1S/C43H38FN7O8/c1-45-39(54)30-22-48-32-15-13-24(20-29(32)38(30)49-26-8-3-2-4-9-26)25-12-14-27(31(44)21-25)40(55)47-19-6-5-18-46-36(53)23-59-34-11-7-10-28-37(34)43(58)51(42(28)57)33-16-17-35(52)50-41(33)56/h2-4,7-15,20-22,33H,5-6,16-19,23H2,1H3,(H,45,54)(H,46,53)(H,47,55)(H,48,49)(H,50,52,56)
InChIKeyHKJFXJWJFBNDBX-UHFFFAOYSA-N
XLogP4.25
TPSA205.00 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500799.82
LogP ≤ 54.25
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-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide?
The IUPAC name of 4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide (CID 147794927) is 4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide.
What is the SMILES notation for 4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide?
The canonical SMILES for 4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide is CNC(=O)c1cnc2ccc(-c3ccc(C(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc2c1Nc1ccccc1.
What is the InChIKey of 4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide?
The InChIKey is HKJFXJWJFBNDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38FN7O8/c1-45-39(54)30-22-48-32-15-13-24(20-29(32)38(30)49-26-8-3-2-4-9-26)25-12-14-27(31(44)21-25)40(55)47-19-6-5-18-46-36(53)23-59-34-11-7-10-28-37(34)43(58)51(42(28)57)33-16-17-35(52)50-41(33)56/h2-4,7-15,20-22,33H,5-6,16-19,23H2,1H3,(H,45,54)(H,46,53)(H,47,55)(H,48,49)(H,50,52,56).
What are the key properties of 4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide?
4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide has a molecular weight of 799.82 g/mol, XLogP of 4.25, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide is sourced from PubChem (CID 147794927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).