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

C42H47ClFN9O8 — CID 155513764

IUPAC3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C42H47ClFN9O8/c1-59-34-24-32-28(39(48-25-47-32)49-26-6-7-30(44)29(43)22-26)23-35(34)61-19-3-13-51-15-17-52(18-16-51)14-10-36(54)46-12-21-60-20-11-45-31-5-2-4-27-38(31)42(58)53(41(27)57)33-8-9-37(55)50-40(33)56/h2,4-7,22-25,33,45H,3,8-21H2,1H3,(H,46,54)(H,47,48,49)(H,50,55,56)
InChIKeyPDCRYPGMVLBRTP-UHFFFAOYSA-N
MW860.34 g/mol
LogP3.60
Rot. Bonds19

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

3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide (PubChem CID 155513764) has the molecular formula C42H47ClFN9O8 and a molecular weight of 860.34 g/mol. Its IUPAC name is 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide
PubChem CID155513764
Molecular FormulaC42H47ClFN9O8
Molecular Weight860.34 g/mol
Exact Mass859.32
IUPAC Name3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C42H47ClFN9O8/c1-59-34-24-32-28(39(48-25-47-32)49-26-6-7-30(44)29(43)22-26)23-35(34)61-19-3-13-51-15-17-52(18-16-51)14-10-36(54)46-12-21-60-20-11-45-31-5-2-4-27-38(31)42(58)53(41(27)57)33-8-9-37(55)50-40(33)56/h2,4-7,22-25,33,45H,3,8-21H2,1H3,(H,46,54)(H,47,48,49)(H,50,55,56)
InChIKeyPDCRYPGMVLBRTP-UHFFFAOYSA-N
XLogP3.60
TPSA196.66 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.34
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide?
The IUPAC name of 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide (CID 155513764) is 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide.
What is the SMILES notation for 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide?
The canonical SMILES for 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCOCCNc2cccc3c2C(=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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide?
The InChIKey is PDCRYPGMVLBRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47ClFN9O8/c1-59-34-24-32-28(39(48-25-47-32)49-26-6-7-30(44)29(43)22-26)23-35(34)61-19-3-13-51-15-17-52(18-16-51)14-10-36(54)46-12-21-60-20-11-45-31-5-2-4-27-38(31)42(58)53(41(27)57)33-8-9-37(55)50-40(33)56/h2,4-7,22-25,33,45H,3,8-21H2,1H3,(H,46,54)(H,47,48,49)(H,50,55,56).
What are the key properties of 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide?
3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide has a molecular weight of 860.34 g/mol, XLogP of 3.60, 19 rotatable bonds, 4 hydrogen bond donors, and 14 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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide is sourced from PubChem (CID 155513764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).