tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenoxy]piperidine-1-carboxylate

C30H33FN4O4 — CID 166093860

About tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenoxy]piperidine-1-carboxylate (PubChem CID 166093860) has the molecular formula C30H33FN4O4 and a molecular weight of 532.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenoxy]piperidine-1-carboxylate
• PubChem CID: 166093860
• Molecular Formula: C30H33FN4O4
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.25
• IUPAC Name: tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenoxy]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)CC1
• InChI: InChI=1S/C30H33FN4O4/c1-30(2,3)39-29(37)35-14-11-22(12-15-35)38-21-7-4-18(5-8-21)24-17-25(27(32)34-26(24)31)19-6-9-23-20(16-19)10-13-33-28(23)36/h4-9,16-17,22H,10-15H2,1-3H3,(H2,32,34)(H,33,36)
• InChIKey: UZHSSHCNPJNIMD-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenoxy]piperidine-1-carboxylate (CID 166093860) is tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)CC1.

What is the InChIKey of tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenoxy]piperidine-1-carboxylate?

The InChIKey is UZHSSHCNPJNIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O4/c1-30(2,3)39-29(37)35-14-11-22(12-15-35)38-21-7-4-18(5-8-21)24-17-25(27(32)34-26(24)31)19-6-9-23-20(16-19)10-13-33-28(23)36/h4-9,16-17,22H,10-15H2,1-3H3,(H2,32,34)(H,33,36).

What are the key properties of tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenoxy]piperidine-1-carboxylate?

tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 532.62 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 166093860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).