7-(2-ethyl-7-hydroxyspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-3H-1,3-benzoxazol-2-one

C20H22N4O5 — CID 167798589

IUPAC7-(2-ethyl-7-hydroxyspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-3H-1,3-benzoxazol-2-one
SMILESCCn1cc2c(n1)C(O)CC1(CCN(C(=O)c3cccc4[nH]c(=O)oc34)CC1)O2
InChIInChI=1S/C20H22N4O5/c1-2-24-11-15-16(22-24)14(25)10-20(29-15)6-8-23(9-7-20)18(26)12-4-3-5-13-17(12)28-19(27)21-13/h3-5,11,14,25H,2,6-10H2,1H3,(H,21,27)
InChIKeyVVQDUDZWSWUYDA-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.83
Rot. Bonds2

About 7-(2-ethyl-7-hydroxyspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-3H-1,3-benzoxazol-2-one

7-(2-ethyl-7-hydroxyspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-3H-1,3-benzoxazol-2-one (PubChem CID 167798589) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 7-(2-ethyl-7-hydroxyspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-(2-ethyl-7-hydroxyspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-3H-1,3-benzoxazol-2-one
PubChem CID167798589
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name7-(2-ethyl-7-hydroxyspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-3H-1,3-benzoxazol-2-one
SMILESCCn1cc2c(n1)C(O)CC1(CCN(C(=O)c3cccc4[nH]c(=O)oc34)CC1)O2
InChIInChI=1S/C20H22N4O5/c1-2-24-11-15-16(22-24)14(25)10-20(29-15)6-8-23(9-7-20)18(26)12-4-3-5-13-17(12)28-19(27)21-13/h3-5,11,14,25H,2,6-10H2,1H3,(H,21,27)
InChIKeyVVQDUDZWSWUYDA-UHFFFAOYSA-N
XLogP1.83
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2-ethyl-7-hydroxyspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-yl)-(4-fluoro-2-methylphenyl)methanone
CID 146115083
1-bicyclo[2.2.1]heptanyl-(2-ethyl-7-hydroxyspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-yl)methanone
CID 146115080
1-(2-ethyl-7-hydroxyspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-yl)-2-(2H-indazol-3-yl)ethanone
CID 167777329
(8-fluoroquinolin-6-yl)-(7-hydroxy-2-methylspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-yl)methanone
CID 146115030
7-[3-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 126810896
1-(7-hydroxy-2-methylspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-yl)-4-pyrrol-1-ylbutan-1-one
CID 146115016
N,N-diethyl-4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxamide
CID 110358081
6,7-dimethyl-1'-(2-methyl-1H-benzimidazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid
CID 69068713
(7-hydroxy-2-methylspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-yl)-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone
CID 146115019
N,N-diethyl-2-[1'-(2-methylbenzoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 131638325
N-[7-(3-cyclopropyl-1-ethylpyrazole-4-carbonyl)-7-azaspiro[3.5]nonan-2-yl]-2,4-dimethylbenzamide
CID 154849145
4-(4-ethylpiperazine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110701165

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethyl-7-hydroxyspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-(2-ethyl-7-hydroxyspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-3H-1,3-benzoxazol-2-one (CID 167798589) is 7-(2-ethyl-7-hydroxyspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-(2-ethyl-7-hydroxyspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-(2-ethyl-7-hydroxyspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-3H-1,3-benzoxazol-2-one is CCn1cc2c(n1)C(O)CC1(CCN(C(=O)c3cccc4[nH]c(=O)oc34)CC1)O2.
What is the InChIKey of 7-(2-ethyl-7-hydroxyspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is VVQDUDZWSWUYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-2-24-11-15-16(22-24)14(25)10-20(29-15)6-8-23(9-7-20)18(26)12-4-3-5-13-17(12)28-19(27)21-13/h3-5,11,14,25H,2,6-10H2,1H3,(H,21,27).
What are the key properties of 7-(2-ethyl-7-hydroxyspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-3H-1,3-benzoxazol-2-one?
7-(2-ethyl-7-hydroxyspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 398.42 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethyl-7-hydroxyspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 167798589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).