(2S)-1-[[6-(cyanomethoxy)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-pyridinyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

C30H28N4O6 — CID 129137948

About (2S)-1-[[6-(cyanomethoxy)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-pyridinyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[6-(cyanomethoxy)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-pyridinyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 129137948) has the molecular formula C30H28N4O6 and a molecular weight of 540.58 g/mol. Its IUPAC name is (2S)-1-[[6-(cyanomethoxy)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-pyridinyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[6-(cyanomethoxy)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-pyridinyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 129137948
• Molecular Formula: C30H28N4O6
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.20
• IUPAC Name: (2S)-1-[[6-(cyanomethoxy)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-pyridinyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc3c(c2)OCCO3)ccnc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)c(OCC#N)cc2o1
• InChI: InChI=1S/C30H28N4O6/c1-18-21(19-5-6-24-27(15-19)39-13-12-38-24)7-9-32-28(18)29-33-22-14-20(25(37-11-8-31)16-26(22)40-29)17-34-10-3-2-4-23(34)30(35)36/h5-7,9,14-16,23H,2-4,10-13,17H2,1H3,(H,35,36)/t23-/m0/s1
• InChIKey: GHQBAIJMISZATI-QHCPKHFHSA-N
• XLogP: 4.98
• TPSA: 130.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(cyanomethoxy)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-pyridinyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[6-(cyanomethoxy)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-pyridinyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (CID 129137948) is (2S)-1-[[6-(cyanomethoxy)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-pyridinyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[6-(cyanomethoxy)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-pyridinyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[6-(cyanomethoxy)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-pyridinyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is Cc1c(-c2ccc3c(c2)OCCO3)ccnc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)c(OCC#N)cc2o1.

What is the InChIKey of (2S)-1-[[6-(cyanomethoxy)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-pyridinyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?

The InChIKey is GHQBAIJMISZATI-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H28N4O6/c1-18-21(19-5-6-24-27(15-19)39-13-12-38-24)7-9-32-28(18)29-33-22-14-20(25(37-11-8-31)16-26(22)40-29)17-34-10-3-2-4-23(34)30(35)36/h5-7,9,14-16,23H,2-4,10-13,17H2,1H3,(H,35,36)/t23-/m0/s1.

What are the key properties of (2S)-1-[[6-(cyanomethoxy)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-pyridinyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[6-(cyanomethoxy)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-pyridinyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 540.58 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[6-(cyanomethoxy)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-pyridinyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129137948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).