5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylic acid

C28H26N4O4 — CID 137353834

IUPAC5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylic acid
SMILESCc1noc(C)c1-c1cnc2c3ccc(C(=O)O)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H26N4O4/c1-16-24(17(2)36-31-16)20-14-23-25(29-15-20)21-8-9-22(28(33)34)30-27(21)32(23)26(18-6-4-3-5-7-18)19-10-12-35-13-11-19/h3-9,14-15,19,26H,10-13H2,1-2H3,(H,33,34)/t26-/m1/s1
InChIKeyLAJCCAGVIDGTOZ-AREMUKBSSA-N
MW482.54 g/mol
LogP5.57
Rot. Bonds5

About 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylic acid

5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylic acid (PubChem CID 137353834) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylic acid.

Molecular Properties

Compound Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylic acid
PubChem CID137353834
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylic acid
SMILESCc1noc(C)c1-c1cnc2c3ccc(C(=O)O)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H26N4O4/c1-16-24(17(2)36-31-16)20-14-23-25(29-15-20)21-8-9-22(28(33)34)30-27(21)32(23)26(18-6-4-3-5-7-18)19-10-12-35-13-11-19/h3-9,14-15,19,26H,10-13H2,1-2H3,(H,33,34)/t26-/m1/s1
InChIKeyLAJCCAGVIDGTOZ-AREMUKBSSA-N
XLogP5.57
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Plx-51107
CID 90448953
1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methylisoxazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 59729296
2-[1-[2-[(5-Cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225451
2-[1-[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225937
3-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(oxan-4-yl)imidazo[4,5-b]pyridin-2-amine
CID 127030405
US9725449, Example 224
CID 122686331
4-[2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-(2-pyridin-2-ylethyl)benzimidazol-1-yl]ethyl]morpholine
CID 137637179
4-[2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-(2-pyridin-4-ylethyl)benzimidazol-1-yl]ethyl]morpholine
CID 137650954
4-[9-[[4-(3,5-Dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-8-methylpurin-6-yl]morpholine
CID 137655726
4-[2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-(2-pyridin-3-ylethyl)benzimidazol-1-yl]ethyl]morpholine
CID 137656022
US9725449, Example 1
CID 122686342
US9725449, Example 223
CID 122686382

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylic acid?
The IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylic acid (CID 137353834) is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylic acid.
What is the SMILES notation for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylic acid?
The canonical SMILES for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylic acid is Cc1noc(C)c1-c1cnc2c3ccc(C(=O)O)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylic acid?
The InChIKey is LAJCCAGVIDGTOZ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-16-24(17(2)36-31-16)20-14-23-25(29-15-20)21-8-9-22(28(33)34)30-27(21)32(23)26(18-6-4-3-5-7-18)19-10-12-35-13-11-19/h3-9,14-15,19,26H,10-13H2,1-2H3,(H,33,34)/t26-/m1/s1.
What are the key properties of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylic acid?
5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylic acid has a molecular weight of 482.54 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylic acid is sourced from PubChem (CID 137353834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).