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

C50H63ClFN9O12 — CID 155545882

IUPAC3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCOCCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C50H63ClFN9O12/c1-67-42-32-40-36(47(56-33-55-40)57-34-6-7-38(52)37(51)30-34)31-43(42)73-19-3-13-59-15-17-60(18-16-59)14-10-44(62)54-12-21-69-23-25-71-27-29-72-28-26-70-24-22-68-20-11-53-39-5-2-4-35-46(39)50(66)61(49(35)65)41-8-9-45(63)58-48(41)64/h2,4-7,30-33,41,53H,3,8-29H2,1H3,(H,54,62)(H,55,56,57)(H,58,63,64)
InChIKeyNKTVFYFQSABEHM-UHFFFAOYSA-N
MW1036.56 g/mol
LogP3.66
Rot. Bonds31

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

3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide (PubChem CID 155545882) has the molecular formula C50H63ClFN9O12 and a molecular weight of 1036.56 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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
PubChem CID155545882
Molecular FormulaC50H63ClFN9O12
Molecular Weight1036.56 g/mol
Exact Mass1035.43
IUPAC Name3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCOCCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C50H63ClFN9O12/c1-67-42-32-40-36(47(56-33-55-40)57-34-6-7-38(52)37(51)30-34)31-43(42)73-19-3-13-59-15-17-60(18-16-59)14-10-44(62)54-12-21-69-23-25-71-27-29-72-28-26-70-24-22-68-20-11-53-39-5-2-4-35-46(39)50(66)61(49(35)65)41-8-9-45(63)58-48(41)64/h2,4-7,30-33,41,53H,3,8-29H2,1H3,(H,54,62)(H,55,56,57)(H,58,63,64)
InChIKeyNKTVFYFQSABEHM-UHFFFAOYSA-N
XLogP3.66
TPSA233.58 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.56
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide (CID 155545882) is 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCOCCOCCOCCOCCOCCNc2cccc3c2C(=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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?
The InChIKey is NKTVFYFQSABEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63ClFN9O12/c1-67-42-32-40-36(47(56-33-55-40)57-34-6-7-38(52)37(51)30-34)31-43(42)73-19-3-13-59-15-17-60(18-16-59)14-10-44(62)54-12-21-69-23-25-71-27-29-72-28-26-70-24-22-68-20-11-53-39-5-2-4-35-46(39)50(66)61(49(35)65)41-8-9-45(63)58-48(41)64/h2,4-7,30-33,41,53H,3,8-29H2,1H3,(H,54,62)(H,55,56,57)(H,58,63,64).
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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?
3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide has a molecular weight of 1036.56 g/mol, XLogP of 3.66, 31 rotatable bonds, 4 hydrogen bond donors, and 18 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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 155545882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).