3-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]methyl]pyrazin-2-yl]benzoic acid

C23H29N3O4 — CID 175660541

IUPAC3-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]methyl]pyrazin-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2cncc(-c3cccc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C23H29N3O4/c1-23(2,3)30-22(29)26-10-5-6-16(9-11-26)12-19-14-24-15-20(25-19)17-7-4-8-18(13-17)21(27)28/h4,7-8,13-16H,5-6,9-12H2,1-3H3,(H,27,28)
InChIKeyVGPBNJZMYXLQCK-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.42
Rot. Bonds4

About 3-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]methyl]pyrazin-2-yl]benzoic acid

3-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]methyl]pyrazin-2-yl]benzoic acid (PubChem CID 175660541) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]methyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]methyl]pyrazin-2-yl]benzoic acid
PubChem CID175660541
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name3-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]methyl]pyrazin-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2cncc(-c3cccc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C23H29N3O4/c1-23(2,3)30-22(29)26-10-5-6-16(9-11-26)12-19-14-24-15-20(25-19)17-7-4-8-18(13-17)21(27)28/h4,7-8,13-16H,5-6,9-12H2,1-3H3,(H,27,28)
InChIKeyVGPBNJZMYXLQCK-UHFFFAOYSA-N
XLogP4.42
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]methyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 3-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]methyl]pyrazin-2-yl]benzoic acid (CID 175660541) is 3-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]methyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 3-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]methyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 3-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]methyl]pyrazin-2-yl]benzoic acid is CC(C)(C)OC(=O)N1CCCC(Cc2cncc(-c3cccc(C(=O)O)c3)n2)CC1.
What is the InChIKey of 3-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]methyl]pyrazin-2-yl]benzoic acid?
The InChIKey is VGPBNJZMYXLQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-23(2,3)30-22(29)26-10-5-6-16(9-11-26)12-19-14-24-15-20(25-19)17-7-4-8-18(13-17)21(27)28/h4,7-8,13-16H,5-6,9-12H2,1-3H3,(H,27,28).
What are the key properties of 3-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]methyl]pyrazin-2-yl]benzoic acid?
3-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]methyl]pyrazin-2-yl]benzoic acid has a molecular weight of 411.50 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]methyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 175660541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).