(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide

C48H56ClFN10O6 — CID 155777865

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)CCCCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C48H56ClFN10O6/c1-66-42-28-39-34(46(53-30-52-39)54-31-12-13-37(50)36(49)26-31)27-40(42)55-43(61)10-7-19-57-20-16-32(17-21-57)58-22-24-59(25-23-58)45(63)11-4-2-3-5-18-51-38-9-6-8-33-35(38)29-60(48(33)65)41-14-15-44(62)56-47(41)64/h6-10,12-13,26-28,30,32,41,51H,2-5,11,14-25,29H2,1H3,(H,55,61)(H,52,53,54)(H,56,62,64)/b10-7+
InChIKeyMNYUZCVLSSMULV-JXMROGBWSA-N
MW923.49 g/mol
LogP6.10
Rot. Bonds17

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide (PubChem CID 155777865) has the molecular formula C48H56ClFN10O6 and a molecular weight of 923.49 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide
PubChem CID155777865
Molecular FormulaC48H56ClFN10O6
Molecular Weight923.49 g/mol
Exact Mass922.41
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)CCCCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C48H56ClFN10O6/c1-66-42-28-39-34(46(53-30-52-39)54-31-12-13-37(50)36(49)26-31)27-40(42)55-43(61)10-7-19-57-20-16-32(17-21-57)58-22-24-59(25-23-58)45(63)11-4-2-3-5-18-51-38-9-6-8-33-35(38)29-60(48(33)65)41-14-15-44(62)56-47(41)64/h6-10,12-13,26-28,30,32,41,51H,2-5,11,14-25,29H2,1H3,(H,55,61)(H,52,53,54)(H,56,62,64)/b10-7+
InChIKeyMNYUZCVLSSMULV-JXMROGBWSA-N
XLogP6.10
TPSA181.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.49
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide (CID 155777865) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)CCCCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide?
The InChIKey is MNYUZCVLSSMULV-JXMROGBWSA-N. The full InChI is InChI=1S/C48H56ClFN10O6/c1-66-42-28-39-34(46(53-30-52-39)54-31-12-13-37(50)36(49)26-31)27-40(42)55-43(61)10-7-19-57-20-16-32(17-21-57)58-22-24-59(25-23-58)45(63)11-4-2-3-5-18-51-38-9-6-8-33-35(38)29-60(48(33)65)41-14-15-44(62)56-47(41)64/h6-10,12-13,26-28,30,32,41,51H,2-5,11,14-25,29H2,1H3,(H,55,61)(H,52,53,54)(H,56,62,64)/b10-7+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide has a molecular weight of 923.49 g/mol, XLogP of 6.10, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 155777865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).