8-methyl-1'-pentanoyl-7-phenylmethoxyspiro[3H-chromene-2,4'-piperidine]-4-one

C26H31NO4 — CID 44770219

IUPAC8-methyl-1'-pentanoyl-7-phenylmethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCCCC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCc3ccccc3)c(C)c1O2
InChIInChI=1S/C26H31NO4/c1-3-4-10-24(29)27-15-13-26(14-16-27)17-22(28)21-11-12-23(19(2)25(21)31-26)30-18-20-8-6-5-7-9-20/h5-9,11-12H,3-4,10,13-18H2,1-2H3
InChIKeyDWBMDJPEELRWBL-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.09
Rot. Bonds6

About 8-methyl-1'-pentanoyl-7-phenylmethoxyspiro[3H-chromene-2,4'-piperidine]-4-one

8-methyl-1'-pentanoyl-7-phenylmethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 44770219) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 8-methyl-1'-pentanoyl-7-phenylmethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name8-methyl-1'-pentanoyl-7-phenylmethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID44770219
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name8-methyl-1'-pentanoyl-7-phenylmethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCCCC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCc3ccccc3)c(C)c1O2
InChIInChI=1S/C26H31NO4/c1-3-4-10-24(29)27-15-13-26(14-16-27)17-22(28)21-11-12-23(19(2)25(21)31-26)30-18-20-8-6-5-7-9-20/h5-9,11-12H,3-4,10,13-18H2,1-2H3
InChIKeyDWBMDJPEELRWBL-UHFFFAOYSA-N
XLogP5.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-1'-pentanoyl-7-phenylmethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 8-methyl-1'-pentanoyl-7-phenylmethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (CID 44770219) is 8-methyl-1'-pentanoyl-7-phenylmethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 8-methyl-1'-pentanoyl-7-phenylmethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 8-methyl-1'-pentanoyl-7-phenylmethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is CCCCC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCc3ccccc3)c(C)c1O2.
What is the InChIKey of 8-methyl-1'-pentanoyl-7-phenylmethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is DWBMDJPEELRWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-3-4-10-24(29)27-15-13-26(14-16-27)17-22(28)21-11-12-23(19(2)25(21)31-26)30-18-20-8-6-5-7-9-20/h5-9,11-12H,3-4,10,13-18H2,1-2H3.
What are the key properties of 8-methyl-1'-pentanoyl-7-phenylmethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
8-methyl-1'-pentanoyl-7-phenylmethoxyspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 421.54 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1'-pentanoyl-7-phenylmethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 44770219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).