(2-cyclopropyl-7-ethoxy-1,3-benzoxazol-5-yl)-[6-(2H-tetrazol-5-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone

C27H28N6O4 — CID 154485202

About (2-cyclopropyl-7-ethoxy-1,3-benzoxazol-5-yl)-[6-(2H-tetrazol-5-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone

(2-cyclopropyl-7-ethoxy-1,3-benzoxazol-5-yl)-[6-(2H-tetrazol-5-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone (PubChem CID 154485202) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is (2-cyclopropyl-7-ethoxy-1,3-benzoxazol-5-yl)-[6-(2H-tetrazol-5-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone.

Molecular Properties

• Compound Name: (2-cyclopropyl-7-ethoxy-1,3-benzoxazol-5-yl)-[6-(2H-tetrazol-5-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone
• PubChem CID: 154485202
• Molecular Formula: C27H28N6O4
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.22
• IUPAC Name: (2-cyclopropyl-7-ethoxy-1,3-benzoxazol-5-yl)-[6-(2H-tetrazol-5-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone
• SMILES: CCOc1cc(C(=O)N2CCC3(CCc4cc(-c5nn[nH]n5)ccc4O3)CC2)cc2nc(C3CC3)oc12
• InChI: InChI=1S/C27H28N6O4/c1-2-35-22-15-19(14-20-23(22)36-25(28-20)16-3-4-16)26(34)33-11-9-27(10-12-33)8-7-17-13-18(5-6-21(17)37-27)24-29-31-32-30-24/h5-6,13-16H,2-4,7-12H2,1H3,(H,29,30,31,32)
• InChIKey: RTJLRYUCFLGLNI-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 119.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2-cyclopropyl-7-ethoxy-1,3-benzoxazol-5-yl)-[6-(2H-tetrazol-5-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone?

The IUPAC name of (2-cyclopropyl-7-ethoxy-1,3-benzoxazol-5-yl)-[6-(2H-tetrazol-5-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone (CID 154485202) is (2-cyclopropyl-7-ethoxy-1,3-benzoxazol-5-yl)-[6-(2H-tetrazol-5-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone.

What is the SMILES notation for (2-cyclopropyl-7-ethoxy-1,3-benzoxazol-5-yl)-[6-(2H-tetrazol-5-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone?

The canonical SMILES for (2-cyclopropyl-7-ethoxy-1,3-benzoxazol-5-yl)-[6-(2H-tetrazol-5-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone is CCOc1cc(C(=O)N2CCC3(CCc4cc(-c5nn[nH]n5)ccc4O3)CC2)cc2nc(C3CC3)oc12.

What is the InChIKey of (2-cyclopropyl-7-ethoxy-1,3-benzoxazol-5-yl)-[6-(2H-tetrazol-5-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone?

The InChIKey is RTJLRYUCFLGLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-2-35-22-15-19(14-20-23(22)36-25(28-20)16-3-4-16)26(34)33-11-9-27(10-12-33)8-7-17-13-18(5-6-21(17)37-27)24-29-31-32-30-24/h5-6,13-16H,2-4,7-12H2,1H3,(H,29,30,31,32).

What are the key properties of (2-cyclopropyl-7-ethoxy-1,3-benzoxazol-5-yl)-[6-(2H-tetrazol-5-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone?

(2-cyclopropyl-7-ethoxy-1,3-benzoxazol-5-yl)-[6-(2H-tetrazol-5-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone has a molecular weight of 500.56 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-cyclopropyl-7-ethoxy-1,3-benzoxazol-5-yl)-[6-(2H-tetrazol-5-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 154485202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).