7,8-dimethoxy-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one

C26H27N3O5 — CID 108740049

IUPAC7,8-dimethoxy-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1OC)OC1(CCN(C(=O)c3cnn(-c4ccccc4)c3C)CC1)CC2=O
InChIInChI=1S/C26H27N3O5/c1-17-20(16-27-29(17)18-7-5-4-6-8-18)25(31)28-13-11-26(12-14-28)15-21(30)19-9-10-22(32-2)24(33-3)23(19)34-26/h4-10,16H,11-15H2,1-3H3
InChIKeyQPTJEIQRXUNJMP-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.84
Rot. Bonds4

About 7,8-dimethoxy-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one

7,8-dimethoxy-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108740049) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 7,8-dimethoxy-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name7,8-dimethoxy-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108740049
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name7,8-dimethoxy-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1OC)OC1(CCN(C(=O)c3cnn(-c4ccccc4)c3C)CC1)CC2=O
InChIInChI=1S/C26H27N3O5/c1-17-20(16-27-29(17)18-7-5-4-6-8-18)25(31)28-13-11-26(12-14-28)15-21(30)19-9-10-22(32-2)24(33-3)23(19)34-26/h4-10,16H,11-15H2,1-3H3
InChIKeyQPTJEIQRXUNJMP-UHFFFAOYSA-N
XLogP3.84
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate
CID 108740066
7,8-dimethoxy-1'-(2-phenylacetyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762645
1'-(furan-2-carbonyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762631
1'-(3,4-dimethoxybenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762616
1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108740027
7,8-dimethoxy-1'-(4-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739978
5,7-dimethyl-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739905
7,8-dimethoxy-1'-(3-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762635
1'-(3-bromobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762640
7,8-dimethoxy-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762628
3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile
CID 108740098
[4-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] ethyl carbonate
CID 108762613

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 7,8-dimethoxy-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108740049) is 7,8-dimethoxy-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 7,8-dimethoxy-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 7,8-dimethoxy-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc2c(c1OC)OC1(CCN(C(=O)c3cnn(-c4ccccc4)c3C)CC1)CC2=O.
What is the InChIKey of 7,8-dimethoxy-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is QPTJEIQRXUNJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-17-20(16-27-29(17)18-7-5-4-6-8-18)25(31)28-13-11-26(12-14-28)15-21(30)19-9-10-22(32-2)24(33-3)23(19)34-26/h4-10,16H,11-15H2,1-3H3.
What are the key properties of 7,8-dimethoxy-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
7,8-dimethoxy-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 461.52 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108740049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).