tert-butyl 8-amino-7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C29H39ClFN5O3Si — CID 152609786

About tert-butyl 8-amino-7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

tert-butyl 8-amino-7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 152609786) has the molecular formula C29H39ClFN5O3Si and a molecular weight of 588.20 g/mol. Its IUPAC name is tert-butyl 8-amino-7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-amino-7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• PubChem CID: 152609786
• Molecular Formula: C29H39ClFN5O3Si
• Molecular Weight: 588.20 g/mol
• Exact Mass: 587.25
• IUPAC Name: tert-butyl 8-amino-7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CO[Si](C)(C)C(C)(C)C)Cc2ncc(-c3cc4cc(N)ncc4c(Cl)c3F)c(N)c21
• InChI: InChI=1S/C29H39ClFN5O3Si/c1-28(2,3)39-27(37)36-14-16(15-38-40(7,8)29(4,5)6)9-21-26(36)25(33)20(13-34-21)18-10-17-11-22(32)35-12-19(17)23(30)24(18)31/h10-13,16H,9,14-15H2,1-8H3,(H2,32,35)(H2,33,34)
• InChIKey: YZGSMNIXRQZGHZ-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 116.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.20
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-amino-7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The IUPAC name of tert-butyl 8-amino-7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 152609786) is tert-butyl 8-amino-7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 8-amino-7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The canonical SMILES for tert-butyl 8-amino-7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CO[Si](C)(C)C(C)(C)C)Cc2ncc(-c3cc4cc(N)ncc4c(Cl)c3F)c(N)c21.

What is the InChIKey of tert-butyl 8-amino-7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The InChIKey is YZGSMNIXRQZGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClFN5O3Si/c1-28(2,3)39-27(37)36-14-16(15-38-40(7,8)29(4,5)6)9-21-26(36)25(33)20(13-34-21)18-10-17-11-22(32)35-12-19(17)23(30)24(18)31/h10-13,16H,9,14-15H2,1-8H3,(H2,32,35)(H2,33,34).

What are the key properties of tert-butyl 8-amino-7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

tert-butyl 8-amino-7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 588.20 g/mol, XLogP of 7.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-amino-7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 152609786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).