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

C27H25NO5 — CID 108739933

IUPAC5,7-dimethyl-1'-[(E)-3-(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/c3coc4ccccc4c3=O)CC1)CC2=O
InChIInChI=1S/C27H25NO5/c1-17-13-18(2)25-21(29)15-27(33-23(25)14-17)9-11-28(12-10-27)24(30)8-7-19-16-32-22-6-4-3-5-20(22)26(19)31/h3-8,13-14,16H,9-12,15H2,1-2H3/b8-7+
InChIKeyABONWXNJIDKUFL-BQYQJAHWSA-N
MW443.50 g/mol
LogP4.45
Rot. Bonds2

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

5,7-dimethyl-1'-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108739933) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 5,7-dimethyl-1'-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name5,7-dimethyl-1'-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108739933
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name5,7-dimethyl-1'-[(E)-3-(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/c3coc4ccccc4c3=O)CC1)CC2=O
InChIInChI=1S/C27H25NO5/c1-17-13-18(2)25-21(29)15-27(33-23(25)14-17)9-11-28(12-10-27)24(30)8-7-19-16-32-22-6-4-3-5-20(22)26(19)31/h3-8,13-14,16H,9-12,15H2,1-2H3/b8-7+
InChIKeyABONWXNJIDKUFL-BQYQJAHWSA-N
XLogP4.45
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.45
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-(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-(4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108739933) is 5,7-dimethyl-1'-[(E)-3-(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-(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-(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/c3coc4ccccc4c3=O)CC1)CC2=O.
What is the InChIKey of 5,7-dimethyl-1'-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is ABONWXNJIDKUFL-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H25NO5/c1-17-13-18(2)25-21(29)15-27(33-23(25)14-17)9-11-28(12-10-27)24(30)8-7-19-16-32-22-6-4-3-5-20(22)26(19)31/h3-8,13-14,16H,9-12,15H2,1-2H3/b8-7+.
What are the key properties of 5,7-dimethyl-1'-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
5,7-dimethyl-1'-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 443.50 g/mol, XLogP of 4.45, 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-(4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108739933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).