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

C26H26ClN3O3 — CID 108774758

IUPAC6-chloro-1'-[6-(4-methoxyphenyl)pyridazin-3-yl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc(-c2ccc(N3CCC4(CC3)CC(=O)c3c(cc(C)c(Cl)c3C)O4)nn2)cc1
InChIInChI=1S/C26H26ClN3O3/c1-16-14-22-24(17(2)25(16)27)21(31)15-26(33-22)10-12-30(13-11-26)23-9-8-20(28-29-23)18-4-6-19(32-3)7-5-18/h4-9,14H,10-13,15H2,1-3H3
InChIKeyDTLNDTBOMXPIQF-UHFFFAOYSA-N
MW463.97 g/mol
LogP5.43
Rot. Bonds3

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

6-chloro-1'-[6-(4-methoxyphenyl)pyridazin-3-yl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108774758) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is 6-chloro-1'-[6-(4-methoxyphenyl)pyridazin-3-yl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-1'-[6-(4-methoxyphenyl)pyridazin-3-yl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108774758
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name6-chloro-1'-[6-(4-methoxyphenyl)pyridazin-3-yl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc(-c2ccc(N3CCC4(CC3)CC(=O)c3c(cc(C)c(Cl)c3C)O4)nn2)cc1
InChIInChI=1S/C26H26ClN3O3/c1-16-14-22-24(17(2)25(16)27)21(31)15-26(33-22)10-12-30(13-11-26)23-9-8-20(28-29-23)18-4-6-19(32-3)7-5-18/h4-9,14H,10-13,15H2,1-3H3
InChIKeyDTLNDTBOMXPIQF-UHFFFAOYSA-N
XLogP5.43
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-5,7-dimethyl-1'-[6-(4-methylphenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108774755
7-methoxy-1'-[6-(4-methylphenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108774888
1'-[6-(4-fluorophenyl)pyridazin-3-yl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108776343
6-chloro-1'-[2-(4-methoxyphenyl)acetyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735394
5,7-dimethoxy-1'-[6-(3-nitrophenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108771690
6-methoxy-1'-(6-methylpyridazin-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108774848
6-chloro-1'-(2,6-dimethoxybenzoyl)-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758540
1'-[6-(4-fluorophenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108774352
6-chloro-7-methyl-1'-(6-methylpyridazin-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108774717
6-chloro-8-methyl-1'-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108771681
1'-(2-chloro-6-methylpyrimidin-4-yl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108774874
6-chloro-5,7-dimethyl-1'-(2-methylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735393

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-[6-(4-methoxyphenyl)pyridazin-3-yl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-1'-[6-(4-methoxyphenyl)pyridazin-3-yl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108774758) is 6-chloro-1'-[6-(4-methoxyphenyl)pyridazin-3-yl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-1'-[6-(4-methoxyphenyl)pyridazin-3-yl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-1'-[6-(4-methoxyphenyl)pyridazin-3-yl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc(-c2ccc(N3CCC4(CC3)CC(=O)c3c(cc(C)c(Cl)c3C)O4)nn2)cc1.
What is the InChIKey of 6-chloro-1'-[6-(4-methoxyphenyl)pyridazin-3-yl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is DTLNDTBOMXPIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-16-14-22-24(17(2)25(16)27)21(31)15-26(33-22)10-12-30(13-11-26)23-9-8-20(28-29-23)18-4-6-19(32-3)7-5-18/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 6-chloro-1'-[6-(4-methoxyphenyl)pyridazin-3-yl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
6-chloro-1'-[6-(4-methoxyphenyl)pyridazin-3-yl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 463.97 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-[6-(4-methoxyphenyl)pyridazin-3-yl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108774758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).