tert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C28H34N2O5 — CID 176923168

IUPACtert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(OC3CC4(C3)CN(C(=O)OCc3ccccc3)C4)c2C1
InChIInChI=1S/C28H34N2O5/c1-27(2,3)35-26(32)29-13-12-21-10-7-11-24(23(21)16-29)34-22-14-28(15-22)18-30(19-28)25(31)33-17-20-8-5-4-6-9-20/h4-11,22H,12-19H2,1-3H3
InChIKeyGSWORHKHSRTMHT-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.16
Rot. Bonds4

About tert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 176923168) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is tert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID176923168
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Nametert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(OC3CC4(C3)CN(C(=O)OCc3ccccc3)C4)c2C1
InChIInChI=1S/C28H34N2O5/c1-27(2,3)35-26(32)29-13-12-21-10-7-11-24(23(21)16-29)34-22-14-28(15-22)18-30(19-28)25(31)33-17-20-8-5-4-6-9-20/h4-11,22H,12-19H2,1-3H3
InChIKeyGSWORHKHSRTMHT-UHFFFAOYSA-N
XLogP5.16
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 172834164
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
benzyl 8-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129021433
tert-butyl 7-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)oxy]-2-azaspiro[3.5]nonane-2-carboxylate
CID 166077698
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-aminoethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162343736
tert-butyl 6-[methyl(phenylmethoxycarbonyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163274863
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
tert-butyl 2-(1-phenylmethoxycarbonylazetidin-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 151124795
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate
CID 142592206
tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11248636
tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162458375

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 176923168) is tert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cccc(OC3CC4(C3)CN(C(=O)OCc3ccccc3)C4)c2C1.
What is the InChIKey of tert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GSWORHKHSRTMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-27(2,3)35-26(32)29-13-12-21-10-7-11-24(23(21)16-29)34-22-14-28(15-22)18-30(19-28)25(31)33-17-20-8-5-4-6-9-20/h4-11,22H,12-19H2,1-3H3.
What are the key properties of tert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 176923168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).