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

C27H26N6O5 — CID 69190098

IUPAC(3R)-3-(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)[C@@H]2C(=O)c3cc(-c4nn[nH]n4)ccc3OC23CCNCC3)cc2c(C3CC3)noc12
InChIInChI=1S/C27H26N6O5/c1-2-36-20-13-16(12-18-22(14-3-4-14)31-38-25(18)20)23(34)21-24(35)17-11-15(26-29-32-33-30-26)5-6-19(17)37-27(21)7-9-28-10-8-27/h5-6,11-14,21,28H,2-4,7-10H2,1H3,(H,29,30,32,33)/t21-/m1/s1
InChIKeyDBNZYBPSLHGRFV-OAQYLSRUSA-N
MW514.54 g/mol
LogP3.48
Rot. Bonds6

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

(3R)-3-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 69190098) has the molecular formula C27H26N6O5 and a molecular weight of 514.54 g/mol. Its IUPAC name is (3R)-3-(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 Name(3R)-3-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID69190098
Molecular FormulaC27H26N6O5
Molecular Weight514.54 g/mol
Exact Mass514.20
IUPAC Name(3R)-3-(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)[C@@H]2C(=O)c3cc(-c4nn[nH]n4)ccc3OC23CCNCC3)cc2c(C3CC3)noc12
InChIInChI=1S/C27H26N6O5/c1-2-36-20-13-16(12-18-22(14-3-4-14)31-38-25(18)20)23(34)21-24(35)17-11-15(26-29-32-33-30-26)5-6-19(17)37-27(21)7-9-28-10-8-27/h5-6,11-14,21,28H,2-4,7-10H2,1H3,(H,29,30,32,33)/t21-/m1/s1
InChIKeyDBNZYBPSLHGRFV-OAQYLSRUSA-N
XLogP3.48
TPSA145.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(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 (3R)-3-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 69190098) is (3R)-3-(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 (3R)-3-(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 (3R)-3-(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)[C@@H]2C(=O)c3cc(-c4nn[nH]n4)ccc3OC23CCNCC3)cc2c(C3CC3)noc12.
What is the InChIKey of (3R)-3-(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 DBNZYBPSLHGRFV-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H26N6O5/c1-2-36-20-13-16(12-18-22(14-3-4-14)31-38-25(18)20)23(34)21-24(35)17-11-15(26-29-32-33-30-26)5-6-19(17)37-27(21)7-9-28-10-8-27/h5-6,11-14,21,28H,2-4,7-10H2,1H3,(H,29,30,32,33)/t21-/m1/s1.
What are the key properties of (3R)-3-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
(3R)-3-(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 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(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 69190098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).