3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[8-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]propanamide

C47H56ClFN8O8 — CID 155515813

IUPAC3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[8-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]propanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCCCCCCCOc2cccc3c2C(=O)N(C2CCC(=O)N(C)C2=O)C3=O)CC1
InChIInChI=1S/C47H56ClFN8O8/c1-54-42(59)16-15-37(46(54)61)57-45(60)32-11-9-12-38(43(32)47(57)62)64-25-8-6-4-3-5-7-18-50-41(58)17-20-56-23-21-55(22-24-56)19-10-26-65-40-28-33-36(29-39(40)63-2)51-30-52-44(33)53-31-13-14-35(49)34(48)27-31/h9,11-14,27-30,37H,3-8,10,15-26H2,1-2H3,(H,50,58)(H,51,52,53)
InChIKeyXFUDPXQGWCYCCR-UHFFFAOYSA-N
MW915.46 g/mol
LogP6.23
Rot. Bonds22

About 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[8-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]propanamide

3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[8-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]propanamide (PubChem CID 155515813) has the molecular formula C47H56ClFN8O8 and a molecular weight of 915.46 g/mol. Its IUPAC name is 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[8-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]propanamide.

Molecular Properties

Compound Name3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[8-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]propanamide
PubChem CID155515813
Molecular FormulaC47H56ClFN8O8
Molecular Weight915.46 g/mol
Exact Mass914.39
IUPAC Name3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[8-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]propanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCCCCCCCOc2cccc3c2C(=O)N(C2CCC(=O)N(C)C2=O)C3=O)CC1
InChIInChI=1S/C47H56ClFN8O8/c1-54-42(59)16-15-37(46(54)61)57-45(60)32-11-9-12-38(43(32)47(57)62)64-25-8-6-4-3-5-7-18-50-41(58)17-20-56-23-21-55(22-24-56)19-10-26-65-40-28-33-36(29-39(40)63-2)51-30-52-44(33)53-31-13-14-35(49)34(48)27-31/h9,11-14,27-30,37H,3-8,10,15-26H2,1-2H3,(H,50,58)(H,51,52,53)
InChIKeyXFUDPXQGWCYCCR-UHFFFAOYSA-N
XLogP6.23
TPSA175.84 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.46
LogP ≤ 56.23
H-Bond Donors ≤ 52
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-[8-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]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-[8-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]propanamide?
The IUPAC name of 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[8-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]propanamide (CID 155515813) is 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[8-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]propanamide.
What is the SMILES notation for 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[8-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]propanamide?
The canonical SMILES for 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[8-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]propanamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCCCCCCCOc2cccc3c2C(=O)N(C2CCC(=O)N(C)C2=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-[8-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]propanamide?
The InChIKey is XFUDPXQGWCYCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56ClFN8O8/c1-54-42(59)16-15-37(46(54)61)57-45(60)32-11-9-12-38(43(32)47(57)62)64-25-8-6-4-3-5-7-18-50-41(58)17-20-56-23-21-55(22-24-56)19-10-26-65-40-28-33-36(29-39(40)63-2)51-30-52-44(33)53-31-13-14-35(49)34(48)27-31/h9,11-14,27-30,37H,3-8,10,15-26H2,1-2H3,(H,50,58)(H,51,52,53).
What are the key properties of 3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[8-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]propanamide?
3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[8-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]propanamide has a molecular weight of 915.46 g/mol, XLogP of 6.23, 22 rotatable bonds, 2 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-[8-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]propanamide is sourced from PubChem (CID 155515813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).