1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione

C27H31NO4 — CID 108739931

IUPAC1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione
SMILESCc1cc(C)c2c(c1)OC1(CCN(C(=O)CCC(=O)c3ccc(C)c(C)c3)CC1)CC2=O
InChIInChI=1S/C27H31NO4/c1-17-13-20(4)26-23(30)16-27(32-24(26)14-17)9-11-28(12-10-27)25(31)8-7-22(29)21-6-5-18(2)19(3)15-21/h5-6,13-15H,7-12,16H2,1-4H3
InChIKeyZWQSPHCMRONXIF-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.91
Rot. Bonds4

About 1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione

1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione (PubChem CID 108739931) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione
PubChem CID108739931
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione
SMILESCc1cc(C)c2c(c1)OC1(CCN(C(=O)CCC(=O)c3ccc(C)c(C)c3)CC1)CC2=O
InChIInChI=1S/C27H31NO4/c1-17-13-20(4)26-23(30)16-27(32-24(26)14-17)9-11-28(12-10-27)25(31)8-7-22(29)21-6-5-18(2)19(3)15-21/h5-6,13-15H,7-12,16H2,1-4H3
InChIKeyZWQSPHCMRONXIF-UHFFFAOYSA-N
XLogP4.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione 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-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 108735305
1'-[2-(4-bromophenyl)acetyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739938
1'-[4-(4-chlorophenoxy)butanoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762595
1-(6-chloro-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 108735417
1-(4-chlorophenyl)-4-(6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione
CID 108734581
5,7-dimethyl-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 108782711
methyl 3-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate
CID 108739950
1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739934
1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94282653
5,7-dimethyl-4-oxo-N-prop-2-enylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
CID 108782715
1'-(1-acetylpiperidine-4-carbonyl)-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739907
2-[1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 108762522

Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione?
The IUPAC name of 1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione (CID 108739931) is 1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione?
The canonical SMILES for 1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione is Cc1cc(C)c2c(c1)OC1(CCN(C(=O)CCC(=O)c3ccc(C)c(C)c3)CC1)CC2=O.
What is the InChIKey of 1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione?
The InChIKey is ZWQSPHCMRONXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-17-13-20(4)26-23(30)16-27(32-24(26)14-17)9-11-28(12-10-27)25(31)8-7-22(29)21-6-5-18(2)19(3)15-21/h5-6,13-15H,7-12,16H2,1-4H3.
What are the key properties of 1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione?
1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione has a molecular weight of 433.55 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione is sourced from PubChem (CID 108739931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).