tert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate

C19H24Cl2N4O2 — CID 168978957

IUPACtert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cnc3nc(Cl)cc(Cl)c3c2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24Cl2N4O2/c1-11-9-24(10-12(2)25(11)18(26)27-19(3,4)5)13-6-14-15(20)7-16(21)23-17(14)22-8-13/h6-8,11-12H,9-10H2,1-5H3/t11-,12+
InChIKeyXISLCPWTKOETQA-TXEJJXNPSA-N
MW411.33 g/mol
LogP4.77
Rot. Bonds1

About tert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 168978957) has the molecular formula C19H24Cl2N4O2 and a molecular weight of 411.33 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
PubChem CID168978957
Molecular FormulaC19H24Cl2N4O2
Molecular Weight411.33 g/mol
Exact Mass410.13
IUPAC Nametert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cnc3nc(Cl)cc(Cl)c3c2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24Cl2N4O2/c1-11-9-24(10-12(2)25(11)18(26)27-19(3,4)5)13-6-14-15(20)7-16(21)23-17(14)22-8-13/h6-8,11-12H,9-10H2,1-5H3/t11-,12+
InChIKeyXISLCPWTKOETQA-TXEJJXNPSA-N
XLogP4.77
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168977580
tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate
CID 156524124
tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate
CID 168978788
tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895169
tert-butyl (2S,6S)-4-[5-cyclopropyl-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168978963
tert-butyl 4-(2-amino-1,3-thiazol-5-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 170553810
tert-butyl 4-(4-tert-butylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 129258263
tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 154644154
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
tert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 169082437
tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168978921
tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 156708851

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate (CID 168978957) is tert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2cnc3nc(Cl)cc(Cl)c3c2)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is XISLCPWTKOETQA-TXEJJXNPSA-N. The full InChI is InChI=1S/C19H24Cl2N4O2/c1-11-9-24(10-12(2)25(11)18(26)27-19(3,4)5)13-6-14-15(20)7-16(21)23-17(14)22-8-13/h6-8,11-12H,9-10H2,1-5H3/t11-,12+.
What are the key properties of tert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 411.33 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 168978957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).