1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(2-methoxyphenyl)butane-1,4-dione

C26H29NO7 — CID 108726339

IUPAC1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(2-methoxyphenyl)butane-1,4-dione
SMILESCOc1cc(OC)c2c(c1)OC1(CCN(C(=O)CCC(=O)c3ccccc3OC)CC1)CC2=O
InChIInChI=1S/C26H29NO7/c1-31-17-14-22(33-3)25-20(29)16-26(34-23(25)15-17)10-12-27(13-11-26)24(30)9-8-19(28)18-6-4-5-7-21(18)32-2/h4-7,14-15H,8-13,16H2,1-3H3
InChIKeyCAGZHDUYESQYEZ-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.70
Rot. Bonds7

About 1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(2-methoxyphenyl)butane-1,4-dione

1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(2-methoxyphenyl)butane-1,4-dione (PubChem CID 108726339) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is 1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(2-methoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(2-methoxyphenyl)butane-1,4-dione
PubChem CID108726339
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Name1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(2-methoxyphenyl)butane-1,4-dione
SMILESCOc1cc(OC)c2c(c1)OC1(CCN(C(=O)CCC(=O)c3ccccc3OC)CC1)CC2=O
InChIInChI=1S/C26H29NO7/c1-31-17-14-22(33-3)25-20(29)16-26(34-23(25)15-17)10-12-27(13-11-26)24(30)9-8-19(28)18-6-4-5-7-21(18)32-2/h4-7,14-15H,8-13,16H2,1-3H3
InChIKeyCAGZHDUYESQYEZ-UHFFFAOYSA-N
XLogP3.70
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-5-phenylpentane-1,5-dione
CID 108726326
2-[2-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-oxoethyl]isoindole-1,3-dione
CID 108750406
1'-[2-(4-fluorophenyl)acetyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750385
5,7-dimethoxy-1'-(4-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750376
1'-(2,4-difluorobenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726359
1'-[(E)-but-2-enoyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750369
1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726277
5,7-dimethoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
CID 108780314
butyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108726300
5,7-dimethoxy-1'-(4-propan-2-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726292
1-(7-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 108735847
1'-(3,6-dichloro-2-methoxybenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726253

Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(2-methoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(2-methoxyphenyl)butane-1,4-dione (CID 108726339) is 1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(2-methoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(2-methoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(2-methoxyphenyl)butane-1,4-dione is COc1cc(OC)c2c(c1)OC1(CCN(C(=O)CCC(=O)c3ccccc3OC)CC1)CC2=O.
What is the InChIKey of 1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(2-methoxyphenyl)butane-1,4-dione?
The InChIKey is CAGZHDUYESQYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO7/c1-31-17-14-22(33-3)25-20(29)16-26(34-23(25)15-17)10-12-27(13-11-26)24(30)9-8-19(28)18-6-4-5-7-21(18)32-2/h4-7,14-15H,8-13,16H2,1-3H3.
What are the key properties of 1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(2-methoxyphenyl)butane-1,4-dione?
1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(2-methoxyphenyl)butane-1,4-dione has a molecular weight of 467.52 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(2-methoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 108726339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).