1'-[1-oxo-1-(2,4,5-trimethoxyphenyl)propan-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one

C24H28N2O6 — CID 13243640

IUPAC1'-[1-oxo-1-(2,4,5-trimethoxyphenyl)propan-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
SMILESCOc1cc(OC)c(C(=O)C(C)N2CCC3(CC2)OC(=O)Nc2ccccc23)cc1OC
InChIInChI=1S/C24H28N2O6/c1-15(22(27)16-13-20(30-3)21(31-4)14-19(16)29-2)26-11-9-24(10-12-26)17-7-5-6-8-18(17)25-23(28)32-24/h5-8,13-15H,9-12H2,1-4H3,(H,25,28)
InChIKeyPXZCCMQULOOUFF-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.84
Rot. Bonds6

About 1'-[1-oxo-1-(2,4,5-trimethoxyphenyl)propan-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one

1'-[1-oxo-1-(2,4,5-trimethoxyphenyl)propan-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one (PubChem CID 13243640) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1'-[1-oxo-1-(2,4,5-trimethoxyphenyl)propan-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-[1-oxo-1-(2,4,5-trimethoxyphenyl)propan-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
PubChem CID13243640
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name1'-[1-oxo-1-(2,4,5-trimethoxyphenyl)propan-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
SMILESCOc1cc(OC)c(C(=O)C(C)N2CCC3(CC2)OC(=O)Nc2ccccc23)cc1OC
InChIInChI=1S/C24H28N2O6/c1-15(22(27)16-13-20(30-3)21(31-4)14-19(16)29-2)26-11-9-24(10-12-26)17-7-5-6-8-18(17)25-23(28)32-24/h5-8,13-15H,9-12H2,1-4H3,(H,25,28)
InChIKeyPXZCCMQULOOUFF-UHFFFAOYSA-N
XLogP3.84
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-oxo-1-(2,4,5-trimethoxyphenyl)propan-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?
The IUPAC name of 1'-[1-oxo-1-(2,4,5-trimethoxyphenyl)propan-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one (CID 13243640) is 1'-[1-oxo-1-(2,4,5-trimethoxyphenyl)propan-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one.
What is the SMILES notation for 1'-[1-oxo-1-(2,4,5-trimethoxyphenyl)propan-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?
The canonical SMILES for 1'-[1-oxo-1-(2,4,5-trimethoxyphenyl)propan-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one is COc1cc(OC)c(C(=O)C(C)N2CCC3(CC2)OC(=O)Nc2ccccc23)cc1OC.
What is the InChIKey of 1'-[1-oxo-1-(2,4,5-trimethoxyphenyl)propan-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?
The InChIKey is PXZCCMQULOOUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-15(22(27)16-13-20(30-3)21(31-4)14-19(16)29-2)26-11-9-24(10-12-26)17-7-5-6-8-18(17)25-23(28)32-24/h5-8,13-15H,9-12H2,1-4H3,(H,25,28).
What are the key properties of 1'-[1-oxo-1-(2,4,5-trimethoxyphenyl)propan-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?
1'-[1-oxo-1-(2,4,5-trimethoxyphenyl)propan-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one has a molecular weight of 440.50 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-oxo-1-(2,4,5-trimethoxyphenyl)propan-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one is sourced from PubChem (CID 13243640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).