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

C22H22N2O7 — CID 108762628

IUPAC7,8-dimethoxy-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1OC)OC1(CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC1)CC2=O
InChIInChI=1S/C22H22N2O7/c1-29-18-8-7-16-17(25)13-22(31-19(16)20(18)30-2)9-11-23(12-10-22)21(26)14-3-5-15(6-4-14)24(27)28/h3-8H,9-13H2,1-2H3
InChIKeyJHKZBVJFCBNOBO-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.25
Rot. Bonds4

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

7,8-dimethoxy-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108762628) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is 7,8-dimethoxy-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name7,8-dimethoxy-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108762628
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name7,8-dimethoxy-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1OC)OC1(CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC1)CC2=O
InChIInChI=1S/C22H22N2O7/c1-29-18-8-7-16-17(25)13-22(31-19(16)20(18)30-2)9-11-23(12-10-22)21(26)14-3-5-15(6-4-14)24(27)28/h3-8H,9-13H2,1-2H3
InChIKeyJHKZBVJFCBNOBO-UHFFFAOYSA-N
XLogP3.25
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739978
[4-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] ethyl carbonate
CID 108762613
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
3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile
CID 108740098
1'-(furan-2-carbonyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762631
methyl 2-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate
CID 108740066
6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750273
1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108740027
7,8-dimethoxy-1'-(2-phenylacetyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762645
N-(4-chlorophenyl)-7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 108782741

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 7,8-dimethoxy-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108762628) is 7,8-dimethoxy-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 7,8-dimethoxy-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 7,8-dimethoxy-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc2c(c1OC)OC1(CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC1)CC2=O.
What is the InChIKey of 7,8-dimethoxy-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is JHKZBVJFCBNOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-29-18-8-7-16-17(25)13-22(31-19(16)20(18)30-2)9-11-23(12-10-22)21(26)14-3-5-15(6-4-14)24(27)28/h3-8H,9-13H2,1-2H3.
What are the key properties of 7,8-dimethoxy-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
7,8-dimethoxy-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 426.43 g/mol, XLogP of 3.25, 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'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108762628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).