tert-butyl 1-(1,3-oxazol-2-yl)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H26N2O4 — CID 172821116

IUPACtert-butyl 1-(1,3-oxazol-2-yl)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(OCc3ccccc3)c2C1c1ncco1
InChIInChI=1S/C24H26N2O4/c1-24(2,3)30-23(27)26-14-12-18-10-7-11-19(29-16-17-8-5-4-6-9-17)20(18)21(26)22-25-13-15-28-22/h4-11,13,15,21H,12,14,16H2,1-3H3
InChIKeyUFVPQCAMWVLIAX-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.14
Rot. Bonds4

About tert-butyl 1-(1,3-oxazol-2-yl)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-(1,3-oxazol-2-yl)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 172821116) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is tert-butyl 1-(1,3-oxazol-2-yl)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(1,3-oxazol-2-yl)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID172821116
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Nametert-butyl 1-(1,3-oxazol-2-yl)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(OCc3ccccc3)c2C1c1ncco1
InChIInChI=1S/C24H26N2O4/c1-24(2,3)30-23(27)26-14-12-18-10-7-11-19(29-16-17-8-5-4-6-9-17)20(18)21(26)22-25-13-15-28-22/h4-11,13,15,21H,12,14,16H2,1-3H3
InChIKeyUFVPQCAMWVLIAX-UHFFFAOYSA-N
XLogP5.14
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1-(1,3-oxazol-2-yl)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 8-hydroxy-1-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172750343
tert-butyl 1-(fluoromethoxy)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172743679
tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22888481
tert-butyl 1-(hydroxymethyl)-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121395794
tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70316514
1-O-benzyl 2-O-tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 121316327
benzyl 8-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11372842
tert-butyl 1-[(3-iodo-4-methylphenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21064790
2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 59457898
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl 2-[(2-phenylmethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 60557581
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(1,3-oxazol-2-yl)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1-(1,3-oxazol-2-yl)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 172821116) is tert-butyl 1-(1,3-oxazol-2-yl)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(1,3-oxazol-2-yl)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1-(1,3-oxazol-2-yl)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cccc(OCc3ccccc3)c2C1c1ncco1.
What is the InChIKey of tert-butyl 1-(1,3-oxazol-2-yl)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UFVPQCAMWVLIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-24(2,3)30-23(27)26-14-12-18-10-7-11-19(29-16-17-8-5-4-6-9-17)20(18)21(26)22-25-13-15-28-22/h4-11,13,15,21H,12,14,16H2,1-3H3.
What are the key properties of tert-butyl 1-(1,3-oxazol-2-yl)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 1-(1,3-oxazol-2-yl)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(1,3-oxazol-2-yl)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 172821116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).