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

C22H27N3O4 — CID 69339854

IUPAC5-tert-butyl-8-[(5-methoxycarbonylpyrazin-2-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCOC(=O)c1cnc(Cc2ccc3c(c2)CCN(C(=O)O)CC3C(C)(C)C)cn1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)18-13-25(21(27)28)8-7-15-9-14(5-6-17(15)18)10-16-11-24-19(12-23-16)20(26)29-4/h5-6,9,11-12,18H,7-8,10,13H2,1-4H3,(H,27,28)
InChIKeyXEMWDCDZZRJWGV-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.52
Rot. Bonds3

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

5-tert-butyl-8-[(5-methoxycarbonylpyrazin-2-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (PubChem CID 69339854) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 5-tert-butyl-8-[(5-methoxycarbonylpyrazin-2-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-8-[(5-methoxycarbonylpyrazin-2-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
PubChem CID69339854
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name5-tert-butyl-8-[(5-methoxycarbonylpyrazin-2-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCOC(=O)c1cnc(Cc2ccc3c(c2)CCN(C(=O)O)CC3C(C)(C)C)cn1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)18-13-25(21(27)28)8-7-15-9-14(5-6-17(15)18)10-16-11-24-19(12-23-16)20(26)29-4/h5-6,9,11-12,18H,7-8,10,13H2,1-4H3,(H,27,28)
InChIKeyXEMWDCDZZRJWGV-UHFFFAOYSA-N
XLogP3.52
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-[(5-methoxycarbonylpyrazin-2-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-8-[(5-methoxycarbonylpyrazin-2-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (CID 69339854) is 5-tert-butyl-8-[(5-methoxycarbonylpyrazin-2-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-8-[(5-methoxycarbonylpyrazin-2-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-8-[(5-methoxycarbonylpyrazin-2-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is COC(=O)c1cnc(Cc2ccc3c(c2)CCN(C(=O)O)CC3C(C)(C)C)cn1.
What is the InChIKey of 5-tert-butyl-8-[(5-methoxycarbonylpyrazin-2-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The InChIKey is XEMWDCDZZRJWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-22(2,3)18-13-25(21(27)28)8-7-15-9-14(5-6-17(15)18)10-16-11-24-19(12-23-16)20(26)29-4/h5-6,9,11-12,18H,7-8,10,13H2,1-4H3,(H,27,28).
What are the key properties of 5-tert-butyl-8-[(5-methoxycarbonylpyrazin-2-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
5-tert-butyl-8-[(5-methoxycarbonylpyrazin-2-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-8-[(5-methoxycarbonylpyrazin-2-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is sourced from PubChem (CID 69339854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).