tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C40H53FIN5O5 — CID 170961717

About tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 170961717) has the molecular formula C40H53FIN5O5 and a molecular weight of 829.80 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 170961717
• Molecular Formula: C40H53FIN5O5
• Molecular Weight: 829.80 g/mol
• Exact Mass: 829.31
• IUPAC Name: tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(C2CCN(c3nc(C(COC4CCCCO4)(OC4CC4)c4cccc(F)c4)c4cc(I)ccc4n3)CC2)[C@@H](C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H53FIN5O5/c1-26-24-47(38(48)52-39(3,4)5)27(2)23-46(26)31-16-18-45(19-17-31)37-43-34-15-12-30(42)22-33(34)36(44-37)40(51-32-13-14-32,28-9-8-10-29(41)21-28)25-50-35-11-6-7-20-49-35/h8-10,12,15,21-22,26-27,31-32,35H,6-7,11,13-14,16-20,23-25H2,1-5H3/t26-,27+,35?,40?/m0/s1
• InChIKey: QEKWDZCRJPSZAM-NRYRBXGYSA-N
• XLogP: 7.64
• TPSA: 89.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.80
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 170961717) is tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C2CCN(c3nc(C(COC4CCCCO4)(OC4CC4)c4cccc(F)c4)c4cc(I)ccc4n3)CC2)[C@@H](C)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is QEKWDZCRJPSZAM-NRYRBXGYSA-N. The full InChI is InChI=1S/C40H53FIN5O5/c1-26-24-47(38(48)52-39(3,4)5)27(2)23-46(26)31-16-18-45(19-17-31)37-43-34-15-12-30(42)22-33(34)36(44-37)40(51-32-13-14-32,28-9-8-10-29(41)21-28)25-50-35-11-6-7-20-49-35/h8-10,12,15,21-22,26-27,31-32,35H,6-7,11,13-14,16-20,23-25H2,1-5H3/t26-,27+,35?,40?/m0/s1.

What are the key properties of tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 829.80 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 170961717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).