5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid

C27H25N5O4 — CID 137353775

IUPAC5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid
SMILESCc1noc(C)c1-c1cnc2c3cnc(C(=O)O)nc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C27H25N5O4/c1-15-22(16(2)36-31-15)19-12-21-23(28-13-19)20-14-29-25(27(33)34)30-26(20)32(21)24(17-6-4-3-5-7-17)18-8-10-35-11-9-18/h3-7,12-14,18,24H,8-11H2,1-2H3,(H,33,34)
InChIKeyKINCTUSKIVXCAC-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.97
Rot. Bonds5

About 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid

5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid (PubChem CID 137353775) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid.

Molecular Properties

Compound Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid
PubChem CID137353775
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid
SMILESCc1noc(C)c1-c1cnc2c3cnc(C(=O)O)nc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C27H25N5O4/c1-15-22(16(2)36-31-15)19-12-21-23(28-13-19)20-14-29-25(27(33)34)30-26(20)32(21)24(17-6-4-3-5-7-17)18-8-10-35-11-9-18/h3-7,12-14,18,24H,8-11H2,1-2H3,(H,33,34)
InChIKeyKINCTUSKIVXCAC-UHFFFAOYSA-N
XLogP4.97
TPSA116.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid with MolForge

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Related Compounds

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
Ethyl 2-(2-(4-(3,5-dimethylisoxazol-4-yl)phenyl)imidazo[1,2-a]pyrazin-3-ylamino)acetate
CID 117834648
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-[oxan-4-yl(phenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid?
The IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid (CID 137353775) is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid.
What is the SMILES notation for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid?
The canonical SMILES for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid is Cc1noc(C)c1-c1cnc2c3cnc(C(=O)O)nc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid?
The InChIKey is KINCTUSKIVXCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4/c1-15-22(16(2)36-31-15)19-12-21-23(28-13-19)20-14-29-25(27(33)34)30-26(20)32(21)24(17-6-4-3-5-7-17)18-8-10-35-11-9-18/h3-7,12-14,18,24H,8-11H2,1-2H3,(H,33,34).
What are the key properties of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid?
5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid has a molecular weight of 483.53 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid is sourced from PubChem (CID 137353775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).