3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide

C44H51ClFN9O7 — CID 155536418

IUPAC3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C44H51ClFN9O7/c1-61-36-26-34-30(41(50-27-49-34)51-28-10-11-32(46)31(45)24-28)25-37(36)62-23-7-17-53-19-21-54(22-20-53)18-14-38(56)48-16-5-3-2-4-15-47-33-9-6-8-29-40(33)44(60)55(43(29)59)35-12-13-39(57)52-42(35)58/h6,8-11,24-27,35,47H,2-5,7,12-23H2,1H3,(H,48,56)(H,49,50,51)(H,52,57,58)
InChIKeyMPXZGDAUSAQINZ-UHFFFAOYSA-N
MW872.40 g/mol
LogP5.14
Rot. Bonds20

About 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide

3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide (PubChem CID 155536418) has the molecular formula C44H51ClFN9O7 and a molecular weight of 872.40 g/mol. Its IUPAC name is 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide.

Molecular Properties

Compound Name3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide
PubChem CID155536418
Molecular FormulaC44H51ClFN9O7
Molecular Weight872.40 g/mol
Exact Mass871.36
IUPAC Name3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C44H51ClFN9O7/c1-61-36-26-34-30(41(50-27-49-34)51-28-10-11-32(46)31(45)24-28)25-37(36)62-23-7-17-53-19-21-54(22-20-53)18-14-38(56)48-16-5-3-2-4-15-47-33-9-6-8-29-40(33)44(60)55(43(29)59)35-12-13-39(57)52-42(35)58/h6,8-11,24-27,35,47H,2-5,7,12-23H2,1H3,(H,48,56)(H,49,50,51)(H,52,57,58)
InChIKeyMPXZGDAUSAQINZ-UHFFFAOYSA-N
XLogP5.14
TPSA187.43 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.40
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide?
The IUPAC name of 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide (CID 155536418) is 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide.
What is the SMILES notation for 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide?
The canonical SMILES for 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide?
The InChIKey is MPXZGDAUSAQINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51ClFN9O7/c1-61-36-26-34-30(41(50-27-49-34)51-28-10-11-32(46)31(45)24-28)25-37(36)62-23-7-17-53-19-21-54(22-20-53)18-14-38(56)48-16-5-3-2-4-15-47-33-9-6-8-29-40(33)44(60)55(43(29)59)35-12-13-39(57)52-42(35)58/h6,8-11,24-27,35,47H,2-5,7,12-23H2,1H3,(H,48,56)(H,49,50,51)(H,52,57,58).
What are the key properties of 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide?
3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide has a molecular weight of 872.40 g/mol, XLogP of 5.14, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide is sourced from PubChem (CID 155536418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).