tert-butyl 6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylidene)-2-azaspiro[3.3]heptane-2-carboxylate

C20H27N3O2 — CID 134500260

IUPACtert-butyl 6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylidene)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(=Cc3ccc4c(n3)NCCC4)C2)C1
InChIInChI=1S/C20H27N3O2/c1-19(2,3)25-18(24)23-12-20(13-23)10-14(11-20)9-16-7-6-15-5-4-8-21-17(15)22-16/h6-7,9H,4-5,8,10-13H2,1-3H3,(H,21,22)
InChIKeyVHIZIQIBDLQWOK-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.85
Rot. Bonds1

About tert-butyl 6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylidene)-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylidene)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 134500260) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is tert-butyl 6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylidene)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylidene)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID134500260
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Nametert-butyl 6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylidene)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(=Cc3ccc4c(n3)NCCC4)C2)C1
InChIInChI=1S/C20H27N3O2/c1-19(2,3)25-18(24)23-12-20(13-23)10-14(11-20)9-16-7-6-15-5-4-8-21-17(15)22-16/h6-7,9H,4-5,8,10-13H2,1-3H3,(H,21,22)
InChIKeyVHIZIQIBDLQWOK-UHFFFAOYSA-N
XLogP3.85
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylidene)-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carboxylate
CID 12017167
tert-butyl 4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidine-1-carboxylate
CID 135312286
tert-butyl 6-(2-oxopropylidene)-2-azaspiro[3.3]heptane-2-carboxylate
CID 155591898
tert-butyl 3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]ethenyl]azetidine-1-carboxylate
CID 147972017
benzyl (3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate
CID 140866582
2-[[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462536
tert-butyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate
CID 130453719
tert-butyl 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate
CID 142748776
benzyl 3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;ethane
CID 145373088
tert-butyl 2-(hydroxyiminomethyl)spiro[7H-furo[3,4-b]pyridine-5,3'-azetidine]-1'-carboxylate
CID 137231142
tert-butyl 6-(dimethylhydrazinylidene)-2-azaspiro[3.3]heptane-2-carboxylate
CID 168975531
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-propan-2-ylphenyl)azetidin-3-yl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462353

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylidene)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylidene)-2-azaspiro[3.3]heptane-2-carboxylate (CID 134500260) is tert-butyl 6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylidene)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylidene)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylidene)-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(=Cc3ccc4c(n3)NCCC4)C2)C1.
What is the InChIKey of tert-butyl 6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylidene)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is VHIZIQIBDLQWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-19(2,3)25-18(24)23-12-20(13-23)10-14(11-20)9-16-7-6-15-5-4-8-21-17(15)22-16/h6-7,9H,4-5,8,10-13H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl 6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylidene)-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylidene)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 341.46 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylidene)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 134500260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).