5,7-dimethyl-1'-[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C28H27NO5 — CID 108739919

IUPAC5,7-dimethyl-1'-[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)c2c(c1)OC1(CCN(C(=O)/C=C/c3coc4ccc(C)cc4c3=O)CC1)CC2=O
InChIInChI=1S/C28H27NO5/c1-17-4-6-23-21(13-17)27(32)20(16-33-23)5-7-25(31)29-10-8-28(9-11-29)15-22(30)26-19(3)12-18(2)14-24(26)34-28/h4-7,12-14,16H,8-11,15H2,1-3H3/b7-5+
InChIKeyWYKXFKPXBUNQPW-FNORWQNLSA-N
MW457.53 g/mol
LogP4.76
Rot. Bonds2

About 5,7-dimethyl-1'-[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

5,7-dimethyl-1'-[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108739919) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 5,7-dimethyl-1'-[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name5,7-dimethyl-1'-[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108739919
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name5,7-dimethyl-1'-[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)c2c(c1)OC1(CCN(C(=O)/C=C/c3coc4ccc(C)cc4c3=O)CC1)CC2=O
InChIInChI=1S/C28H27NO5/c1-17-4-6-23-21(13-17)27(32)20(16-33-23)5-7-25(31)29-10-8-28(9-11-29)15-22(30)26-19(3)12-18(2)14-24(26)34-28/h4-7,12-14,16H,8-11,15H2,1-3H3/b7-5+
InChIKeyWYKXFKPXBUNQPW-FNORWQNLSA-N
XLogP4.76
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-1'-[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 5,7-dimethyl-1'-[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108739919) is 5,7-dimethyl-1'-[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 5,7-dimethyl-1'-[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 5,7-dimethyl-1'-[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(C)c2c(c1)OC1(CCN(C(=O)/C=C/c3coc4ccc(C)cc4c3=O)CC1)CC2=O.
What is the InChIKey of 5,7-dimethyl-1'-[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is WYKXFKPXBUNQPW-FNORWQNLSA-N. The full InChI is InChI=1S/C28H27NO5/c1-17-4-6-23-21(13-17)27(32)20(16-33-23)5-7-25(31)29-10-8-28(9-11-29)15-22(30)26-19(3)12-18(2)14-24(26)34-28/h4-7,12-14,16H,8-11,15H2,1-3H3/b7-5+.
What are the key properties of 5,7-dimethyl-1'-[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
5,7-dimethyl-1'-[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 457.53 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-1'-[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108739919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).