5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

C26H30N6O3 — CID 67284285

IUPAC5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCC(C)Nc1ncc(-c2nc(-c3ccc4c(c3)CCN(C(=O)O)CC4C(C)(C)C)no2)cc1C#N
InChIInChI=1S/C26H30N6O3/c1-15(2)29-22-18(12-27)11-19(13-28-22)24-30-23(31-35-24)17-6-7-20-16(10-17)8-9-32(25(33)34)14-21(20)26(3,4)5/h6-7,10-11,13,15,21H,8-9,14H2,1-5H3,(H,28,29)(H,33,34)
InChIKeyMESWUDGLNLWNCM-UHFFFAOYSA-N
MW474.57 g/mol
LogP5.16
Rot. Bonds4

About 5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (PubChem CID 67284285) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
PubChem CID67284285
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCC(C)Nc1ncc(-c2nc(-c3ccc4c(c3)CCN(C(=O)O)CC4C(C)(C)C)no2)cc1C#N
InChIInChI=1S/C26H30N6O3/c1-15(2)29-22-18(12-27)11-19(13-28-22)24-30-23(31-35-24)17-6-7-20-16(10-17)8-9-32(25(33)34)14-21(20)26(3,4)5/h6-7,10-11,13,15,21H,8-9,14H2,1-5H3,(H,28,29)(H,33,34)
InChIKeyMESWUDGLNLWNCM-UHFFFAOYSA-N
XLogP5.16
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (CID 67284285) is 5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is CC(C)Nc1ncc(-c2nc(-c3ccc4c(c3)CCN(C(=O)O)CC4C(C)(C)C)no2)cc1C#N.
What is the InChIKey of 5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The InChIKey is MESWUDGLNLWNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-15(2)29-22-18(12-27)11-19(13-28-22)24-30-23(31-35-24)17-6-7-20-16(10-17)8-9-32(25(33)34)14-21(20)26(3,4)5/h6-7,10-11,13,15,21H,8-9,14H2,1-5H3,(H,28,29)(H,33,34).
What are the key properties of 5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid has a molecular weight of 474.57 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is sourced from PubChem (CID 67284285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).