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

C27H26N6O5 — CID 24965389

IUPAC1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4nn[nH]n4)ccc2O3)cc2c(C3CC3)noc12
InChIInChI=1S/C27H26N6O5/c1-2-36-22-13-17(12-19-23(15-3-4-15)30-38-24(19)22)26(35)33-9-7-27(8-10-33)14-20(34)18-11-16(5-6-21(18)37-27)25-28-31-32-29-25/h5-6,11-13,15H,2-4,7-10,14H2,1H3,(H,28,29,31,32)
InChIKeyZLDRXVSQRSQAOV-UHFFFAOYSA-N
MW514.54 g/mol
LogP3.92
Rot. Bonds5

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

1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 24965389) has the molecular formula C27H26N6O5 and a molecular weight of 514.54 g/mol. Its IUPAC name is 1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID24965389
Molecular FormulaC27H26N6O5
Molecular Weight514.54 g/mol
Exact Mass514.20
IUPAC Name1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4nn[nH]n4)ccc2O3)cc2c(C3CC3)noc12
InChIInChI=1S/C27H26N6O5/c1-2-36-22-13-17(12-19-23(15-3-4-15)30-38-24(19)22)26(35)33-9-7-27(8-10-33)14-20(34)18-11-16(5-6-21(18)37-27)25-28-31-32-29-25/h5-6,11-13,15H,2-4,7-10,14H2,1H3,(H,28,29,31,32)
InChIKeyZLDRXVSQRSQAOV-UHFFFAOYSA-N
XLogP3.92
TPSA136.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 24965389) is 1'-(3-cyclopropyl-7-ethoxy-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'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4nn[nH]n4)ccc2O3)cc2c(C3CC3)noc12.
What is the InChIKey of 1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is ZLDRXVSQRSQAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O5/c1-2-36-22-13-17(12-19-23(15-3-4-15)30-38-24(19)22)26(35)33-9-7-27(8-10-33)14-20(34)18-11-16(5-6-21(18)37-27)25-28-31-32-29-25/h5-6,11-13,15H,2-4,7-10,14H2,1H3,(H,28,29,31,32).
What are the key properties of 1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 514.54 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 24965389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).