1-O-tert-butyl 3-O-methyl (3S,6R)-4-(7-chloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-6-(methylsulfonylmethyl)piperazine-1,3-dicarboxylate

C21H25ClFN5O8S — CID 175965542

IUPAC1-O-tert-butyl 3-O-methyl (3S,6R)-4-(7-chloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-6-(methylsulfonylmethyl)piperazine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](CS(C)(=O)=O)CN1c1c([N+](=O)[O-])cnc2c(F)c(Cl)ncc12
InChIInChI=1S/C21H25ClFN5O8S/c1-21(2,3)36-20(30)26-9-14(19(29)35-4)27(8-11(26)10-37(5,33)34)17-12-6-25-18(22)15(23)16(12)24-7-13(17)28(31)32/h6-7,11,14H,8-10H2,1-5H3/t11-,14+/m1/s1
InChIKeyWVNPBEAZFYLQAS-RISCZKNCSA-N
MW561.98 g/mol
LogP2.34
Rot. Bonds5

About 1-O-tert-butyl 3-O-methyl (3S,6R)-4-(7-chloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-6-(methylsulfonylmethyl)piperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3S,6R)-4-(7-chloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-6-(methylsulfonylmethyl)piperazine-1,3-dicarboxylate (PubChem CID 175965542) has the molecular formula C21H25ClFN5O8S and a molecular weight of 561.98 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3S,6R)-4-(7-chloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-6-(methylsulfonylmethyl)piperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S,6R)-4-(7-chloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-6-(methylsulfonylmethyl)piperazine-1,3-dicarboxylate
PubChem CID175965542
Molecular FormulaC21H25ClFN5O8S
Molecular Weight561.98 g/mol
Exact Mass561.11
IUPAC Name1-O-tert-butyl 3-O-methyl (3S,6R)-4-(7-chloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-6-(methylsulfonylmethyl)piperazine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](CS(C)(=O)=O)CN1c1c([N+](=O)[O-])cnc2c(F)c(Cl)ncc12
InChIInChI=1S/C21H25ClFN5O8S/c1-21(2,3)36-20(30)26-9-14(19(29)35-4)27(8-11(26)10-37(5,33)34)17-12-6-25-18(22)15(23)16(12)24-7-13(17)28(31)32/h6-7,11,14H,8-10H2,1-5H3/t11-,14+/m1/s1
InChIKeyWVNPBEAZFYLQAS-RISCZKNCSA-N
XLogP2.34
TPSA162.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.98
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate
CID 138721001
tert-butyl (3R)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 138721296
tert-butyl (1S,4S)-5-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166069099
tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 166069195
tert-butyl (7S)-15-chloro-14-fluoro-8-oxo-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 170562923
methyl 6-chloro-5-[(2R,5R)-5-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate
CID 90918166
tert-butyl (3aS,6aR)-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168957588
tert-butyl (2R)-4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155629936
tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate
CID 139294541
tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 154644154
tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 90358991
tert-butyl 7-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 170699733

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,6R)-4-(7-chloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-6-(methylsulfonylmethyl)piperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,6R)-4-(7-chloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-6-(methylsulfonylmethyl)piperazine-1,3-dicarboxylate (CID 175965542) is 1-O-tert-butyl 3-O-methyl (3S,6R)-4-(7-chloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-6-(methylsulfonylmethyl)piperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S,6R)-4-(7-chloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-6-(methylsulfonylmethyl)piperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S,6R)-4-(7-chloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-6-(methylsulfonylmethyl)piperazine-1,3-dicarboxylate is COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](CS(C)(=O)=O)CN1c1c([N+](=O)[O-])cnc2c(F)c(Cl)ncc12.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S,6R)-4-(7-chloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-6-(methylsulfonylmethyl)piperazine-1,3-dicarboxylate?
The InChIKey is WVNPBEAZFYLQAS-RISCZKNCSA-N. The full InChI is InChI=1S/C21H25ClFN5O8S/c1-21(2,3)36-20(30)26-9-14(19(29)35-4)27(8-11(26)10-37(5,33)34)17-12-6-25-18(22)15(23)16(12)24-7-13(17)28(31)32/h6-7,11,14H,8-10H2,1-5H3/t11-,14+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S,6R)-4-(7-chloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-6-(methylsulfonylmethyl)piperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3S,6R)-4-(7-chloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-6-(methylsulfonylmethyl)piperazine-1,3-dicarboxylate has a molecular weight of 561.98 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3S,6R)-4-(7-chloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-6-(methylsulfonylmethyl)piperazine-1,3-dicarboxylate is sourced from PubChem (CID 175965542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).