5-tert-butyl-8-[[5-(methylcarbamoyl)pyrazin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

C22H28N4O3 — CID 69340000

IUPAC5-tert-butyl-8-[[5-(methylcarbamoyl)pyrazin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCNC(=O)c1cnc(Cc2ccc3c(c2)CCN(C(=O)O)CC3C(C)(C)C)cn1
InChIInChI=1S/C22H28N4O3/c1-22(2,3)18-13-26(21(28)29)8-7-15-9-14(5-6-17(15)18)10-16-11-25-19(12-24-16)20(27)23-4/h5-6,9,11-12,18H,7-8,10,13H2,1-4H3,(H,23,27)(H,28,29)
InChIKeyDWZQNDVOCASKNL-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.09
Rot. Bonds3

About 5-tert-butyl-8-[[5-(methylcarbamoyl)pyrazin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

5-tert-butyl-8-[[5-(methylcarbamoyl)pyrazin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (PubChem CID 69340000) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-tert-butyl-8-[[5-(methylcarbamoyl)pyrazin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-8-[[5-(methylcarbamoyl)pyrazin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
PubChem CID69340000
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name5-tert-butyl-8-[[5-(methylcarbamoyl)pyrazin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCNC(=O)c1cnc(Cc2ccc3c(c2)CCN(C(=O)O)CC3C(C)(C)C)cn1
InChIInChI=1S/C22H28N4O3/c1-22(2,3)18-13-26(21(28)29)8-7-15-9-14(5-6-17(15)18)10-16-11-25-19(12-24-16)20(27)23-4/h5-6,9,11-12,18H,7-8,10,13H2,1-4H3,(H,23,27)(H,28,29)
InChIKeyDWZQNDVOCASKNL-UHFFFAOYSA-N
XLogP3.09
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-[[5-(methylcarbamoyl)pyrazin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-8-[[5-(methylcarbamoyl)pyrazin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (CID 69340000) is 5-tert-butyl-8-[[5-(methylcarbamoyl)pyrazin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-8-[[5-(methylcarbamoyl)pyrazin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-8-[[5-(methylcarbamoyl)pyrazin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is CNC(=O)c1cnc(Cc2ccc3c(c2)CCN(C(=O)O)CC3C(C)(C)C)cn1.
What is the InChIKey of 5-tert-butyl-8-[[5-(methylcarbamoyl)pyrazin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The InChIKey is DWZQNDVOCASKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-22(2,3)18-13-26(21(28)29)8-7-15-9-14(5-6-17(15)18)10-16-11-25-19(12-24-16)20(27)23-4/h5-6,9,11-12,18H,7-8,10,13H2,1-4H3,(H,23,27)(H,28,29).
What are the key properties of 5-tert-butyl-8-[[5-(methylcarbamoyl)pyrazin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
5-tert-butyl-8-[[5-(methylcarbamoyl)pyrazin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid has a molecular weight of 396.49 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-8-[[5-(methylcarbamoyl)pyrazin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is sourced from PubChem (CID 69340000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).