1'-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C25H27NO6 — CID 44521957

IUPAC1'-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1cc(C=CC(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc(OC)c1OC
InChIInChI=1S/C25H27NO6/c1-29-21-14-17(15-22(30-2)24(21)31-3)8-9-23(28)26-12-10-25(11-13-26)16-19(27)18-6-4-5-7-20(18)32-25/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyWDYVWNCCTJMLGP-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.75
Rot. Bonds5

About 1'-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

1'-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 44521957) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is 1'-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID44521957
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name1'-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1cc(C=CC(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc(OC)c1OC
InChIInChI=1S/C25H27NO6/c1-29-21-14-17(15-22(30-2)24(21)31-3)8-9-23(28)26-12-10-25(11-13-26)16-19(27)18-6-4-5-7-20(18)32-25/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyWDYVWNCCTJMLGP-UHFFFAOYSA-N
XLogP3.75
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1'-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 44521957) is 1'-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is COc1cc(C=CC(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc(OC)c1OC.
What is the InChIKey of 1'-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is WDYVWNCCTJMLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-29-21-14-17(15-22(30-2)24(21)31-3)8-9-23(28)26-12-10-25(11-13-26)16-19(27)18-6-4-5-7-20(18)32-25/h4-9,14-15H,10-13,16H2,1-3H3.
What are the key properties of 1'-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 437.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 44521957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).