1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

C28H30N4O3 — CID 108734867

IUPAC1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)nc(Nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3ccc(C)c(C)c3O4)cc2)n1
InChIInChI=1S/C28H30N4O3/c1-17-5-10-23-24(33)16-28(35-25(23)20(17)4)11-13-32(14-12-28)26(34)21-6-8-22(9-7-21)31-27-29-18(2)15-19(3)30-27/h5-10,15H,11-14,16H2,1-4H3,(H,29,30,31)
InChIKeyFDJCZLDWNKDJFO-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.09
Rot. Bonds3

About 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108734867) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108734867
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)nc(Nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3ccc(C)c(C)c3O4)cc2)n1
InChIInChI=1S/C28H30N4O3/c1-17-5-10-23-24(33)16-28(35-25(23)20(17)4)11-13-32(14-12-28)26(34)21-6-8-22(9-7-21)31-27-29-18(2)15-19(3)30-27/h5-10,15H,11-14,16H2,1-4H3,(H,29,30,31)
InChIKeyFDJCZLDWNKDJFO-UHFFFAOYSA-N
XLogP5.09
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1'-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734862
1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734821
1'-(2-chloro-6-methylpyrimidin-4-yl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108774557
1'-(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108809724
1'-(3-chloropropanoyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758148
N-ethyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
CID 108781837
N-cyclohexyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 108781833
N-[2-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-oxoethyl]benzamide
CID 108758056
1'-benzoyl-6-chloro-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726147
1-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 108734838
2-[2-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-oxoethyl]isoindole-1,3-dione
CID 108758078
7,8-dimethyl-1'-(3-phenoxypropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734805

Frequently Asked Questions

What is the IUPAC name of 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108734867) is 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(C)nc(Nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3ccc(C)c(C)c3O4)cc2)n1.
What is the InChIKey of 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is FDJCZLDWNKDJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-17-5-10-23-24(33)16-28(35-25(23)20(17)4)11-13-32(14-12-28)26(34)21-6-8-22(9-7-21)31-27-29-18(2)15-19(3)30-27/h5-10,15H,11-14,16H2,1-4H3,(H,29,30,31).
What are the key properties of 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 470.57 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108734867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).