4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-[(2,4-dimethoxyphenyl)methylamino]-1,5-naphthyridine-3-carboxylic acid

C31H46N4O5Si — CID 162680472

About 4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-[(2,4-dimethoxyphenyl)methylamino]-1,5-naphthyridine-3-carboxylic acid

4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-[(2,4-dimethoxyphenyl)methylamino]-1,5-naphthyridine-3-carboxylic acid (PubChem CID 162680472) has the molecular formula C31H46N4O5Si and a molecular weight of 582.82 g/mol. Its IUPAC name is 4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-[(2,4-dimethoxyphenyl)methylamino]-1,5-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-[(2,4-dimethoxyphenyl)methylamino]-1,5-naphthyridine-3-carboxylic acid
• PubChem CID: 162680472
• Molecular Formula: C31H46N4O5Si
• Molecular Weight: 582.82 g/mol
• Exact Mass: 582.32
• IUPAC Name: 4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-[(2,4-dimethoxyphenyl)methylamino]-1,5-naphthyridine-3-carboxylic acid
• SMILES: CCCC[C@](C)(CO[Si](C)(C)C(C)(C)C)Nc1c(C(=O)O)c(NCc2ccc(OC)cc2OC)nc2cccnc12
• InChI: InChI=1S/C31H46N4O5Si/c1-10-11-16-31(5,20-40-41(8,9)30(2,3)4)35-27-25(29(36)37)28(34-23-13-12-17-32-26(23)27)33-19-21-14-15-22(38-6)18-24(21)39-7/h12-15,17-18H,10-11,16,19-20H2,1-9H3,(H,36,37)(H2,33,34,35)/t31-/m1/s1
• InChIKey: HILYCUPCMQMRJN-WJOKGBTCSA-N
• XLogP: 7.34
• TPSA: 114.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.82
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-[(2,4-dimethoxyphenyl)methylamino]-1,5-naphthyridine-3-carboxylic acid?

The IUPAC name of 4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-[(2,4-dimethoxyphenyl)methylamino]-1,5-naphthyridine-3-carboxylic acid (CID 162680472) is 4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-[(2,4-dimethoxyphenyl)methylamino]-1,5-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-[(2,4-dimethoxyphenyl)methylamino]-1,5-naphthyridine-3-carboxylic acid?

The canonical SMILES for 4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-[(2,4-dimethoxyphenyl)methylamino]-1,5-naphthyridine-3-carboxylic acid is CCCC[C@](C)(CO[Si](C)(C)C(C)(C)C)Nc1c(C(=O)O)c(NCc2ccc(OC)cc2OC)nc2cccnc12.

What is the InChIKey of 4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-[(2,4-dimethoxyphenyl)methylamino]-1,5-naphthyridine-3-carboxylic acid?

The InChIKey is HILYCUPCMQMRJN-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H46N4O5Si/c1-10-11-16-31(5,20-40-41(8,9)30(2,3)4)35-27-25(29(36)37)28(34-23-13-12-17-32-26(23)27)33-19-21-14-15-22(38-6)18-24(21)39-7/h12-15,17-18H,10-11,16,19-20H2,1-9H3,(H,36,37)(H2,33,34,35)/t31-/m1/s1.

What are the key properties of 4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-[(2,4-dimethoxyphenyl)methylamino]-1,5-naphthyridine-3-carboxylic acid?

4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-[(2,4-dimethoxyphenyl)methylamino]-1,5-naphthyridine-3-carboxylic acid has a molecular weight of 582.82 g/mol, XLogP of 7.34, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-[(2,4-dimethoxyphenyl)methylamino]-1,5-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 162680472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).