tert-butyl 5-(2-hydroxyethyl)-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

C29H37N3O6 — CID 176925224

IUPACtert-butyl 5-(2-hydroxyethyl)-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nccc(OC3CC4(C3)CN(C(=O)OCc3ccccc3)C4)c2C1CCO
InChIInChI=1S/C29H37N3O6/c1-28(2,3)38-27(35)32-13-10-22-25(23(32)11-14-33)24(9-12-30-22)37-21-15-29(16-21)18-31(19-29)26(34)36-17-20-7-5-4-6-8-20/h4-9,12,21,23,33H,10-11,13-19H2,1-3H3
InChIKeyBBYNJKBAUWYYNR-UHFFFAOYSA-N
MW523.63 g/mol
LogP4.48
Rot. Bonds6

About tert-butyl 5-(2-hydroxyethyl)-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

tert-butyl 5-(2-hydroxyethyl)-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 176925224) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is tert-butyl 5-(2-hydroxyethyl)-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-hydroxyethyl)-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
PubChem CID176925224
Molecular FormulaC29H37N3O6
Molecular Weight523.63 g/mol
Exact Mass523.27
IUPAC Nametert-butyl 5-(2-hydroxyethyl)-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nccc(OC3CC4(C3)CN(C(=O)OCc3ccccc3)C4)c2C1CCO
InChIInChI=1S/C29H37N3O6/c1-28(2,3)38-27(35)32-13-10-22-25(23(32)11-14-33)24(9-12-30-22)37-21-15-29(16-21)18-31(19-29)26(34)36-17-20-7-5-4-6-8-20/h4-9,12,21,23,33H,10-11,13-19H2,1-3H3
InChIKeyBBYNJKBAUWYYNR-UHFFFAOYSA-N
XLogP4.48
TPSA101.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-(2-hydroxyethyl)-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 7-methyl-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 176925090
tert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 176923168
3-[4-(2-azaspiro[3.3]heptan-6-yloxy)-6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-5-yl]propan-1-ol;ethane
CID 176924412
tert-butyl 4-(1-methylpiperidin-4-yl)oxy-5-[2-(1,3-oxazepan-3-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 176925297
tert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate
CID 166077698
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
tert-butyl 6-[methyl(phenylmethoxycarbonyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163274863
tert-butyl 4-(2-azaspiro[3.3]heptan-6-yloxy)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 176925078
6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
CID 155893237
6-O-benzyl 1-O-tert-butyl 3-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate
CID 118578485

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-hydroxyethyl)-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl 5-(2-hydroxyethyl)-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 176925224) is tert-butyl 5-(2-hydroxyethyl)-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-hydroxyethyl)-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl 5-(2-hydroxyethyl)-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nccc(OC3CC4(C3)CN(C(=O)OCc3ccccc3)C4)c2C1CCO.
What is the InChIKey of tert-butyl 5-(2-hydroxyethyl)-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The InChIKey is BBYNJKBAUWYYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O6/c1-28(2,3)38-27(35)32-13-10-22-25(23(32)11-14-33)24(9-12-30-22)37-21-15-29(16-21)18-31(19-29)26(34)36-17-20-7-5-4-6-8-20/h4-9,12,21,23,33H,10-11,13-19H2,1-3H3.
What are the key properties of tert-butyl 5-(2-hydroxyethyl)-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
tert-butyl 5-(2-hydroxyethyl)-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 523.63 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-hydroxyethyl)-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 176925224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).