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

C31H35FN4O4 — CID 166094094

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

tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-4-methoxypiperidine-1-carboxylate (PubChem CID 166094094) has the molecular formula C31H35FN4O4 and a molecular weight of 546.64 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]phenyl]-4-methoxypiperidine-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]phenyl]-4-methoxypiperidine-1-carboxylate
• PubChem CID: 166094094
• Molecular Formula: C31H35FN4O4
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.26
• IUPAC Name: tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-4-methoxypiperidine-1-carboxylate
• SMILES: COC1(c2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C31H35FN4O4/c1-30(2,3)40-29(38)36-15-12-31(39-4,13-16-36)22-8-5-19(6-9-22)24-18-25(27(33)35-26(24)32)20-7-10-23-21(17-20)11-14-34-28(23)37/h5-10,17-18H,11-16H2,1-4H3,(H2,33,35)(H,34,37)
• InChIKey: NVZKUGYVYDCBNA-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	5.30
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]phenyl]-4-methoxypiperidine-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]phenyl]-4-methoxypiperidine-1-carboxylate (CID 166094094) is tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-4-methoxypiperidine-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]phenyl]-4-methoxypiperidine-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]phenyl]-4-methoxypiperidine-1-carboxylate is COC1(c2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)CCN(C(=O)OC(C)(C)C)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]phenyl]-4-methoxypiperidine-1-carboxylate?

The InChIKey is NVZKUGYVYDCBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O4/c1-30(2,3)40-29(38)36-15-12-31(39-4,13-16-36)22-8-5-19(6-9-22)24-18-25(27(33)35-26(24)32)20-7-10-23-21(17-20)11-14-34-28(23)37/h5-10,17-18H,11-16H2,1-4H3,(H2,33,35)(H,34,37).

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]phenyl]-4-methoxypiperidine-1-carboxylate?

tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-4-methoxypiperidine-1-carboxylate has a molecular weight of 546.64 g/mol, XLogP of 5.30, 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]phenyl]-4-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 166094094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).