1'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one

C26H29NO7 — CID 108762667

IUPAC1'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC3(CC2)CC(=O)c2ccc(OC)c(OC)c2O3)cc1OC
InChIInChI=1S/C26H29NO7/c1-30-20-8-5-17(15-22(20)32-3)6-10-23(29)27-13-11-26(12-14-27)16-19(28)18-7-9-21(31-2)25(33-4)24(18)34-26/h5-10,15H,11-14,16H2,1-4H3/b10-6+
InChIKeyKGSUEAMMAHQZPE-UXBLZVDNSA-N
MW467.52 g/mol
LogP3.76
Rot. Bonds6

About 1'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one

1'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108762667) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is 1'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108762667
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Name1'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC3(CC2)CC(=O)c2ccc(OC)c(OC)c2O3)cc1OC
InChIInChI=1S/C26H29NO7/c1-30-20-8-5-17(15-22(20)32-3)6-10-23(29)27-13-11-26(12-14-27)16-19(28)18-7-9-21(31-2)25(33-4)24(18)34-26/h5-10,15H,11-14,16H2,1-4H3/b10-6+
InChIKeyKGSUEAMMAHQZPE-UXBLZVDNSA-N
XLogP3.76
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762658
1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762660
1'-(3,4-dimethoxybenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762616
6-chloro-8-methyl-1'-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750325
7,8-dimethoxy-1'-(2-phenylacetyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762645
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
7,8-dimethoxy-1'-(3-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762635
1'-(furan-2-carbonyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762631
1'-(3-bromobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762640
1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108740027
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
methyl 2-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate
CID 108740066

Frequently Asked Questions

What is the IUPAC name of 1'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108762667) is 1'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc(/C=C/C(=O)N2CCC3(CC2)CC(=O)c2ccc(OC)c(OC)c2O3)cc1OC.
What is the InChIKey of 1'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is KGSUEAMMAHQZPE-UXBLZVDNSA-N. The full InChI is InChI=1S/C26H29NO7/c1-30-20-8-5-17(15-22(20)32-3)6-10-23(29)27-13-11-26(12-14-27)16-19(28)18-7-9-21(31-2)25(33-4)24(18)34-26/h5-10,15H,11-14,16H2,1-4H3/b10-6+.
What are the key properties of 1'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 467.52 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108762667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).