1'-[7-(aminomethoxy)-3-cyclopropyl-1,2-benzoxazole-5-carbonyl]-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one

C26H25N7O5 — CID 143724527

About 1'-[7-(aminomethoxy)-3-cyclopropyl-1,2-benzoxazole-5-carbonyl]-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one

1'-[7-(aminomethoxy)-3-cyclopropyl-1,2-benzoxazole-5-carbonyl]-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 143724527) has the molecular formula C26H25N7O5 and a molecular weight of 515.53 g/mol. Its IUPAC name is 1'-[7-(aminomethoxy)-3-cyclopropyl-1,2-benzoxazole-5-carbonyl]-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 1'-[7-(aminomethoxy)-3-cyclopropyl-1,2-benzoxazole-5-carbonyl]-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 143724527
• Molecular Formula: C26H25N7O5
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.19
• IUPAC Name: 1'-[7-(aminomethoxy)-3-cyclopropyl-1,2-benzoxazole-5-carbonyl]-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: NCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4nn[nH]n4)ccc2O3)cc2c(C3CC3)noc12
• InChI: InChI=1S/C26H25N7O5/c27-13-36-21-11-16(10-18-22(14-1-2-14)30-38-23(18)21)25(35)33-7-5-26(6-8-33)12-19(34)17-9-15(3-4-20(17)37-26)24-28-31-32-29-24/h3-4,9-11,14H,1-2,5-8,12-13,27H2,(H,28,29,31,32)
• InChIKey: RWFJVRZDLXXFHT-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 162.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-[7-(aminomethoxy)-3-cyclopropyl-1,2-benzoxazole-5-carbonyl]-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 1'-[7-(aminomethoxy)-3-cyclopropyl-1,2-benzoxazole-5-carbonyl]-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 143724527) is 1'-[7-(aminomethoxy)-3-cyclopropyl-1,2-benzoxazole-5-carbonyl]-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one.

What is the SMILES notation for 1'-[7-(aminomethoxy)-3-cyclopropyl-1,2-benzoxazole-5-carbonyl]-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?

The canonical SMILES for 1'-[7-(aminomethoxy)-3-cyclopropyl-1,2-benzoxazole-5-carbonyl]-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is NCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4nn[nH]n4)ccc2O3)cc2c(C3CC3)noc12.

What is the InChIKey of 1'-[7-(aminomethoxy)-3-cyclopropyl-1,2-benzoxazole-5-carbonyl]-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?

The InChIKey is RWFJVRZDLXXFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O5/c27-13-36-21-11-16(10-18-22(14-1-2-14)30-38-23(18)21)25(35)33-7-5-26(6-8-33)12-19(34)17-9-15(3-4-20(17)37-26)24-28-31-32-29-24/h3-4,9-11,14H,1-2,5-8,12-13,27H2,(H,28,29,31,32).

What are the key properties of 1'-[7-(aminomethoxy)-3-cyclopropyl-1,2-benzoxazole-5-carbonyl]-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?

1'-[7-(aminomethoxy)-3-cyclopropyl-1,2-benzoxazole-5-carbonyl]-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 515.53 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[7-(aminomethoxy)-3-cyclopropyl-1,2-benzoxazole-5-carbonyl]-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 143724527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).