7,8-dimethoxy-1'-(4-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

C26H26N2O5 — CID 108739978

IUPAC7,8-dimethoxy-1'-(4-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1OC)OC1(CCN(C(=O)c3ccc(-n4cccc4)cc3)CC1)CC2=O
InChIInChI=1S/C26H26N2O5/c1-31-22-10-9-20-21(29)17-26(33-23(20)24(22)32-2)11-15-28(16-12-26)25(30)18-5-7-19(8-6-18)27-13-3-4-14-27/h3-10,13-14H,11-12,15-17H2,1-2H3
InChIKeyLLQINOICDWZNLN-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.13
Rot. Bonds4

About 7,8-dimethoxy-1'-(4-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

7,8-dimethoxy-1'-(4-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108739978) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 7,8-dimethoxy-1'-(4-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name7,8-dimethoxy-1'-(4-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108739978
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name7,8-dimethoxy-1'-(4-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1OC)OC1(CCN(C(=O)c3ccc(-n4cccc4)cc3)CC1)CC2=O
InChIInChI=1S/C26H26N2O5/c1-31-22-10-9-20-21(29)17-26(33-23(20)24(22)32-2)11-15-28(16-12-26)25(30)18-5-7-19(8-6-18)27-13-3-4-14-27/h3-10,13-14H,11-12,15-17H2,1-2H3
InChIKeyLLQINOICDWZNLN-UHFFFAOYSA-N
XLogP4.13
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1'-(3,4-dimethoxybenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762616
7,8-dimethoxy-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762628
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
[4-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] ethyl carbonate
CID 108762613
1'-(furan-2-carbonyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762631
3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile
CID 108740098
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'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108740027
7,8-dimethoxy-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108740049
1'-[2-(2-ethoxyphenoxy)acetyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762684

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-1'-(4-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 7,8-dimethoxy-1'-(4-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108739978) is 7,8-dimethoxy-1'-(4-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 7,8-dimethoxy-1'-(4-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 7,8-dimethoxy-1'-(4-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc2c(c1OC)OC1(CCN(C(=O)c3ccc(-n4cccc4)cc3)CC1)CC2=O.
What is the InChIKey of 7,8-dimethoxy-1'-(4-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is LLQINOICDWZNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-31-22-10-9-20-21(29)17-26(33-23(20)24(22)32-2)11-15-28(16-12-26)25(30)18-5-7-19(8-6-18)27-13-3-4-14-27/h3-10,13-14H,11-12,15-17H2,1-2H3.
What are the key properties of 7,8-dimethoxy-1'-(4-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
7,8-dimethoxy-1'-(4-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 446.50 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-1'-(4-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108739978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).