3-[5-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperazin-1-yl]piperidin-1-yl]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione

C44H50F3N9O5 — CID 171488034

About 3-[5-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperazin-1-yl]piperidin-1-yl]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperazin-1-yl]piperidin-1-yl]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione (PubChem CID 171488034) has the molecular formula C44H50F3N9O5 and a molecular weight of 841.94 g/mol. Its IUPAC name is 3-[5-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperazin-1-yl]piperidin-1-yl]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperazin-1-yl]piperidin-1-yl]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171488034
• Molecular Formula: C44H50F3N9O5
• Molecular Weight: 841.94 g/mol
• Exact Mass: 841.39
• IUPAC Name: 3-[5-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperazin-1-yl]piperidin-1-yl]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(O[C@H]3CCOC3)c(N3CCN(C4CCN(c5ccc6c(O)n(C7CCC(=O)NC7=O)cc6c5)CC4)CC3)cc2n1
• InChI: InChI=1S/C44H50F3N9O5/c1-25(27-17-29(44(45,46)47)20-30(48)18-27)49-41-35-21-39(61-33-9-16-60-24-33)38(22-36(35)50-26(2)51-41)55-14-12-54(13-15-55)31-7-10-53(11-8-31)32-3-4-34-28(19-32)23-56(43(34)59)37-5-6-40(57)52-42(37)58/h3-4,17-23,25,31,33,37,59H,5-16,24,48H2,1-2H3,(H,49,50,51)(H,52,57,58)/t25-,33+,37?/m1/s1
• InChIKey: MVZJBAOTMDPXHN-QGMDFHKHSA-N
• XLogP: 6.31
• TPSA: 163.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.94
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperazin-1-yl]piperidin-1-yl]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperazin-1-yl]piperidin-1-yl]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione (CID 171488034) is 3-[5-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperazin-1-yl]piperidin-1-yl]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperazin-1-yl]piperidin-1-yl]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperazin-1-yl]piperidin-1-yl]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(O[C@H]3CCOC3)c(N3CCN(C4CCN(c5ccc6c(O)n(C7CCC(=O)NC7=O)cc6c5)CC4)CC3)cc2n1.

What is the InChIKey of 3-[5-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperazin-1-yl]piperidin-1-yl]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MVZJBAOTMDPXHN-QGMDFHKHSA-N. The full InChI is InChI=1S/C44H50F3N9O5/c1-25(27-17-29(44(45,46)47)20-30(48)18-27)49-41-35-21-39(61-33-9-16-60-24-33)38(22-36(35)50-26(2)51-41)55-14-12-54(13-15-55)31-7-10-53(11-8-31)32-3-4-34-28(19-32)23-56(43(34)59)37-5-6-40(57)52-42(37)58/h3-4,17-23,25,31,33,37,59H,5-16,24,48H2,1-2H3,(H,49,50,51)(H,52,57,58)/t25-,33+,37?/m1/s1.

What are the key properties of 3-[5-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperazin-1-yl]piperidin-1-yl]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione?

3-[5-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperazin-1-yl]piperidin-1-yl]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 841.94 g/mol, XLogP of 6.31, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperazin-1-yl]piperidin-1-yl]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171488034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).