5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-9-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

C27H32N6O3 — CID 67284030

IUPAC5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-9-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCc1c(-c2noc(-c3cnc(NC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(=O)O)CC2C(C)(C)C
InChIInChI=1S/C27H32N6O3/c1-15(2)30-23-17(12-28)11-18(13-29-23)25-31-24(32-36-25)20-7-8-21-19(16(20)3)9-10-33(26(34)35)14-22(21)27(4,5)6/h7-8,11,13,15,22H,9-10,14H2,1-6H3,(H,29,30)(H,34,35)
InChIKeyNTBRRJGOYZDHSA-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.46
Rot. Bonds4

About 5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-9-methyl-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]-9-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (PubChem CID 67284030) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 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]-9-methyl-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]-9-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
PubChem CID67284030
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-9-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCc1c(-c2noc(-c3cnc(NC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(=O)O)CC2C(C)(C)C
InChIInChI=1S/C27H32N6O3/c1-15(2)30-23-17(12-28)11-18(13-29-23)25-31-24(32-36-25)20-7-8-21-19(16(20)3)9-10-33(26(34)35)14-22(21)27(4,5)6/h7-8,11,13,15,22H,9-10,14H2,1-6H3,(H,29,30)(H,34,35)
InChIKeyNTBRRJGOYZDHSA-UHFFFAOYSA-N
XLogP5.46
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.46
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]-9-methyl-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]-9-methyl-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]-9-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (CID 67284030) is 5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-9-methyl-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]-9-methyl-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]-9-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is Cc1c(-c2noc(-c3cnc(NC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(=O)O)CC2C(C)(C)C.
What is the InChIKey of 5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-9-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The InChIKey is NTBRRJGOYZDHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-15(2)30-23-17(12-28)11-18(13-29-23)25-31-24(32-36-25)20-7-8-21-19(16(20)3)9-10-33(26(34)35)14-22(21)27(4,5)6/h7-8,11,13,15,22H,9-10,14H2,1-6H3,(H,29,30)(H,34,35).
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]-9-methyl-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]-9-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid has a molecular weight of 488.59 g/mol, XLogP of 5.46, 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]-9-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is sourced from PubChem (CID 67284030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).