methyl 6-[2-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate

C27H22N2O5 — CID 52950981

IUPACmethyl 6-[2-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cnc(C(=O)[C@H]3CCc4cc(Oc5ccccc5)ccc4C3)o2)n1
InChIInChI=1S/C27H22N2O5/c1-32-27(31)23-9-5-8-22(29-23)24-16-28-26(34-24)25(30)19-11-10-18-15-21(13-12-17(18)14-19)33-20-6-3-2-4-7-20/h2-9,12-13,15-16,19H,10-11,14H2,1H3/t19-/m0/s1
InChIKeyGVBZGAMPTJLCLJ-IBGZPJMESA-N
MW454.48 g/mol
LogP5.30
Rot. Bonds6

About methyl 6-[2-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate

methyl 6-[2-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate (PubChem CID 52950981) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is methyl 6-[2-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate
PubChem CID52950981
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Namemethyl 6-[2-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cnc(C(=O)[C@H]3CCc4cc(Oc5ccccc5)ccc4C3)o2)n1
InChIInChI=1S/C27H22N2O5/c1-32-27(31)23-9-5-8-22(29-23)24-16-28-26(34-24)25(30)19-11-10-18-15-21(13-12-17(18)14-19)33-20-6-3-2-4-7-20/h2-9,12-13,15-16,19H,10-11,14H2,1H3/t19-/m0/s1
InChIKeyGVBZGAMPTJLCLJ-IBGZPJMESA-N
XLogP5.30
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-[2-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[2-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate (CID 52950981) is methyl 6-[2-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[2-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[2-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate is COC(=O)c1cccc(-c2cnc(C(=O)[C@H]3CCc4cc(Oc5ccccc5)ccc4C3)o2)n1.
What is the InChIKey of methyl 6-[2-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate?
The InChIKey is GVBZGAMPTJLCLJ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H22N2O5/c1-32-27(31)23-9-5-8-22(29-23)24-16-28-26(34-24)25(30)19-11-10-18-15-21(13-12-17(18)14-19)33-20-6-3-2-4-7-20/h2-9,12-13,15-16,19H,10-11,14H2,1H3/t19-/m0/s1.
What are the key properties of methyl 6-[2-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate?
methyl 6-[2-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate has a molecular weight of 454.48 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 52950981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).