2-tert-butyl-4-[6-chloro-2-[(2R)-1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]piperidin-1-yl]propan-2-yl]oxy-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid

C54H61ClFN7O12 — CID 139579155

About 2-tert-butyl-4-[6-chloro-2-[(2R)-1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]piperidin-1-yl]propan-2-yl]oxy-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid

2-tert-butyl-4-[6-chloro-2-[(2R)-1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]piperidin-1-yl]propan-2-yl]oxy-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 139579155) has the molecular formula C54H61ClFN7O12 and a molecular weight of 1054.57 g/mol. Its IUPAC name is 2-tert-butyl-4-[6-chloro-2-[(2R)-1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]piperidin-1-yl]propan-2-yl]oxy-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[6-chloro-2-[(2R)-1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]piperidin-1-yl]propan-2-yl]oxy-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 139579155
• Molecular Formula: C54H61ClFN7O12
• Molecular Weight: 1054.57 g/mol
• Exact Mass: 1053.41
• IUPAC Name: 2-tert-butyl-4-[6-chloro-2-[(2R)-1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]piperidin-1-yl]propan-2-yl]oxy-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid
• SMILES: C[C@H](CN1CCC(OCCOCCOCCOc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)Oc1nc(N2CCN(C(=O)O)C(C(C)(C)C)C2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C54H61ClFN7O12/c1-31(29-60-15-13-34(14-16-60)73-23-21-71-19-20-72-22-24-74-35-9-10-37-39(27-35)51(68)63(50(37)67)42-11-12-44(65)57-49(42)66)75-52-58-47-40(48(59-52)61-17-18-62(53(69)70)43(30-61)54(2,3)4)28-41(55)45(46(47)56)38-26-33(64)25-32-7-5-6-8-36(32)38/h5-10,25-28,31,34,42-43,64H,11-24,29-30H2,1-4H3,(H,69,70)(H,57,65,66)/t31-,42?,43?/m1/s1
• InChIKey: UUIYAEPRNBADIX-AZMQYZTFSA-N
• XLogP: 6.92
• TPSA: 222.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.57
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[6-chloro-2-[(2R)-1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]piperidin-1-yl]propan-2-yl]oxy-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-4-[6-chloro-2-[(2R)-1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]piperidin-1-yl]propan-2-yl]oxy-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid (CID 139579155) is 2-tert-butyl-4-[6-chloro-2-[(2R)-1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]piperidin-1-yl]propan-2-yl]oxy-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-4-[6-chloro-2-[(2R)-1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]piperidin-1-yl]propan-2-yl]oxy-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-4-[6-chloro-2-[(2R)-1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]piperidin-1-yl]propan-2-yl]oxy-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid is C[C@H](CN1CCC(OCCOCCOCCOc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)Oc1nc(N2CCN(C(=O)O)C(C(C)(C)C)C2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of 2-tert-butyl-4-[6-chloro-2-[(2R)-1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]piperidin-1-yl]propan-2-yl]oxy-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is UUIYAEPRNBADIX-AZMQYZTFSA-N. The full InChI is InChI=1S/C54H61ClFN7O12/c1-31(29-60-15-13-34(14-16-60)73-23-21-71-19-20-72-22-24-74-35-9-10-37-39(27-35)51(68)63(50(37)67)42-11-12-44(65)57-49(42)66)75-52-58-47-40(48(59-52)61-17-18-62(53(69)70)43(30-61)54(2,3)4)28-41(55)45(46(47)56)38-26-33(64)25-32-7-5-6-8-36(32)38/h5-10,25-28,31,34,42-43,64H,11-24,29-30H2,1-4H3,(H,69,70)(H,57,65,66)/t31-,42?,43?/m1/s1.

What are the key properties of 2-tert-butyl-4-[6-chloro-2-[(2R)-1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]piperidin-1-yl]propan-2-yl]oxy-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid?

2-tert-butyl-4-[6-chloro-2-[(2R)-1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]piperidin-1-yl]propan-2-yl]oxy-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 1054.57 g/mol, XLogP of 6.92, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[6-chloro-2-[(2R)-1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]piperidin-1-yl]propan-2-yl]oxy-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 139579155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).