6-[2-[(2S)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid

C27H22N2O5 — CID 52951122

IUPAC6-[2-[(2S)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2cnc(C(=O)[C@H]3CCc4cc(OCc5ccccc5)ccc4C3)o2)n1
InChIInChI=1S/C27H22N2O5/c30-25(26-28-15-24(34-26)22-7-4-8-23(29-22)27(31)32)20-10-9-19-14-21(12-11-18(19)13-20)33-16-17-5-2-1-3-6-17/h1-8,11-12,14-15,20H,9-10,13,16H2,(H,31,32)/t20-/m0/s1
InChIKeyPVBXYDLYRSXNAM-FQEVSTJZSA-N
MW454.48 g/mol
LogP5.00
Rot. Bonds7

About 6-[2-[(2S)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid

6-[2-[(2S)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid (PubChem CID 52951122) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is 6-[2-[(2S)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(2S)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
PubChem CID52951122
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name6-[2-[(2S)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2cnc(C(=O)[C@H]3CCc4cc(OCc5ccccc5)ccc4C3)o2)n1
InChIInChI=1S/C27H22N2O5/c30-25(26-28-15-24(34-26)22-7-4-8-23(29-22)27(31)32)20-10-9-19-14-21(12-11-18(19)13-20)33-16-17-5-2-1-3-6-17/h1-8,11-12,14-15,20H,9-10,13,16H2,(H,31,32)/t20-/m0/s1
InChIKeyPVBXYDLYRSXNAM-FQEVSTJZSA-N
XLogP5.00
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2S)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[(2S)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid (CID 52951122) is 6-[2-[(2S)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[(2S)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[(2S)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(-c2cnc(C(=O)[C@H]3CCc4cc(OCc5ccccc5)ccc4C3)o2)n1.
What is the InChIKey of 6-[2-[(2S)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid?
The InChIKey is PVBXYDLYRSXNAM-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H22N2O5/c30-25(26-28-15-24(34-26)22-7-4-8-23(29-22)27(31)32)20-10-9-19-14-21(12-11-18(19)13-20)33-16-17-5-2-1-3-6-17/h1-8,11-12,14-15,20H,9-10,13,16H2,(H,31,32)/t20-/m0/s1.
What are the key properties of 6-[2-[(2S)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid?
6-[2-[(2S)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid has a molecular weight of 454.48 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2S)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 52951122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).