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

C28H35N3O5 — CID 176925090

IUPACtert-butyl 7-methyl-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCC1Cc2nccc(OC3CC4(C3)CN(C(=O)OCc3ccccc3)C4)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H35N3O5/c1-19-12-23-22(15-31(19)26(33)36-27(2,3)4)24(10-11-29-23)35-21-13-28(14-21)17-30(18-28)25(32)34-16-20-8-6-5-7-9-20/h5-11,19,21H,12-18H2,1-4H3
InChIKeyAXIUGWMONIZLCU-UHFFFAOYSA-N
MW493.60 g/mol
LogP4.94
Rot. Bonds4

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

tert-butyl 7-methyl-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 176925090) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is tert-butyl 7-methyl-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 7-methyl-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
PubChem CID176925090
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Nametert-butyl 7-methyl-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCC1Cc2nccc(OC3CC4(C3)CN(C(=O)OCc3ccccc3)C4)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H35N3O5/c1-19-12-23-22(15-31(19)26(33)36-27(2,3)4)24(10-11-29-23)35-21-13-28(14-21)17-30(18-28)25(32)34-16-20-8-6-5-7-9-20/h5-11,19,21H,12-18H2,1-4H3
InChIKeyAXIUGWMONIZLCU-UHFFFAOYSA-N
XLogP4.94
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-methyl-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 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
tert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 176923168
tert-butyl 6-[methyl(phenylmethoxycarbonyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163274863
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
tert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate
CID 166077698
benzyl (3R)-3-methyl-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 68861927
benzyl 6-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169105421
2-O-benzyl 8-O-tert-butyl (3S)-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate
CID 124518922
4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate
CID 129463343
benzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate
CID 165367597
6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
CID 155893237
(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methyl-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 7-methyl-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 176925090) is tert-butyl 7-methyl-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 7-methyl-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 7-methyl-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is CC1Cc2nccc(OC3CC4(C3)CN(C(=O)OCc3ccccc3)C4)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-methyl-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The InChIKey is AXIUGWMONIZLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-19-12-23-22(15-31(19)26(33)36-27(2,3)4)24(10-11-29-23)35-21-13-28(14-21)17-30(18-28)25(32)34-16-20-8-6-5-7-9-20/h5-11,19,21H,12-18H2,1-4H3.
What are the key properties of tert-butyl 7-methyl-4-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
tert-butyl 7-methyl-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 493.60 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-methyl-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 176925090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).