7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate

C17H23ClN2O4 — CID 118902544

IUPAC7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate
SMILESCCOC(=O)c1cc(Cl)c2c(n1)CN(C(=O)OC(C)(C)C)[C@H](C)C2
InChIInChI=1S/C17H23ClN2O4/c1-6-23-15(21)13-8-12(18)11-7-10(2)20(9-14(11)19-13)16(22)24-17(3,4)5/h8,10H,6-7,9H2,1-5H3/t10-/m1/s1
InChIKeyWIZWHPSBMMJSIJ-SNVBAGLBSA-N
MW354.83 g/mol
LogP3.59
Rot. Bonds2

About 7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate

7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate (PubChem CID 118902544) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate
PubChem CID118902544
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate
SMILESCCOC(=O)c1cc(Cl)c2c(n1)CN(C(=O)OC(C)(C)C)[C@H](C)C2
InChIInChI=1S/C17H23ClN2O4/c1-6-23-15(21)13-8-12(18)11-7-10(2)20(9-14(11)19-13)16(22)24-17(3,4)5/h8,10H,6-7,9H2,1-5H3/t10-/m1/s1
InChIKeyWIZWHPSBMMJSIJ-SNVBAGLBSA-N
XLogP3.59
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate (CID 118902544) is 7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate is CCOC(=O)c1cc(Cl)c2c(n1)CN(C(=O)OC(C)(C)C)[C@H](C)C2.
What is the InChIKey of 7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate?
The InChIKey is WIZWHPSBMMJSIJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-6-23-15(21)13-8-12(18)11-7-10(2)20(9-14(11)19-13)16(22)24-17(3,4)5/h8,10H,6-7,9H2,1-5H3/t10-/m1/s1.
What are the key properties of 7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate?
7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate has a molecular weight of 354.83 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate is sourced from PubChem (CID 118902544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).