6-chloro-5,7-dimethyl-1'-[6-(4-methylphenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one

C26H26ClN3O2 — CID 108774755

IUPAC6-chloro-5,7-dimethyl-1'-[6-(4-methylphenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1ccc(-c2ccc(N3CCC4(CC3)CC(=O)c3c(cc(C)c(Cl)c3C)O4)nn2)cc1
InChIInChI=1S/C26H26ClN3O2/c1-16-4-6-19(7-5-16)20-8-9-23(29-28-20)30-12-10-26(11-13-30)15-21(31)24-18(3)25(27)17(2)14-22(24)32-26/h4-9,14H,10-13,15H2,1-3H3
InChIKeyIIZWTKDFOBOJSK-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.73
Rot. Bonds2

About 6-chloro-5,7-dimethyl-1'-[6-(4-methylphenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one

6-chloro-5,7-dimethyl-1'-[6-(4-methylphenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108774755) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 6-chloro-5,7-dimethyl-1'-[6-(4-methylphenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-5,7-dimethyl-1'-[6-(4-methylphenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108774755
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC Name6-chloro-5,7-dimethyl-1'-[6-(4-methylphenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1ccc(-c2ccc(N3CCC4(CC3)CC(=O)c3c(cc(C)c(Cl)c3C)O4)nn2)cc1
InChIInChI=1S/C26H26ClN3O2/c1-16-4-6-19(7-5-16)20-8-9-23(29-28-20)30-12-10-26(11-13-30)15-21(31)24-18(3)25(27)17(2)14-22(24)32-26/h4-9,14H,10-13,15H2,1-3H3
InChIKeyIIZWTKDFOBOJSK-UHFFFAOYSA-N
XLogP5.73
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5,7-dimethyl-1'-[6-(4-methylphenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-5,7-dimethyl-1'-[6-(4-methylphenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108774755) is 6-chloro-5,7-dimethyl-1'-[6-(4-methylphenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-5,7-dimethyl-1'-[6-(4-methylphenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-5,7-dimethyl-1'-[6-(4-methylphenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1ccc(-c2ccc(N3CCC4(CC3)CC(=O)c3c(cc(C)c(Cl)c3C)O4)nn2)cc1.
What is the InChIKey of 6-chloro-5,7-dimethyl-1'-[6-(4-methylphenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is IIZWTKDFOBOJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c1-16-4-6-19(7-5-16)20-8-9-23(29-28-20)30-12-10-26(11-13-30)15-21(31)24-18(3)25(27)17(2)14-22(24)32-26/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 6-chloro-5,7-dimethyl-1'-[6-(4-methylphenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?
6-chloro-5,7-dimethyl-1'-[6-(4-methylphenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 447.97 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5,7-dimethyl-1'-[6-(4-methylphenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108774755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).