1-O'-benzyl 2-O-ethyl 3-hydroxy-4-oxospiro[6,7,8,9-tetrahydropyrimido[1,2-a]azepine-10,4'-piperidine]-1',2-dicarboxylate

C24H29N3O6 — CID 59022456

IUPAC1-O'-benzyl 2-O-ethyl 3-hydroxy-4-oxospiro[6,7,8,9-tetrahydropyrimido[1,2-a]azepine-10,4'-piperidine]-1',2-dicarboxylate
SMILESCCOC(=O)c1nc2n(c(=O)c1O)CCCCC21CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H29N3O6/c1-2-32-21(30)18-19(28)20(29)27-13-7-6-10-24(22(27)25-18)11-14-26(15-12-24)23(31)33-16-17-8-4-3-5-9-17/h3-5,8-9,28H,2,6-7,10-16H2,1H3
InChIKeySDXFUCPWKYJSGO-UHFFFAOYSA-N
MW455.51 g/mol
LogP2.98
Rot. Bonds4

About 1-O'-benzyl 2-O-ethyl 3-hydroxy-4-oxospiro[6,7,8,9-tetrahydropyrimido[1,2-a]azepine-10,4'-piperidine]-1',2-dicarboxylate

1-O'-benzyl 2-O-ethyl 3-hydroxy-4-oxospiro[6,7,8,9-tetrahydropyrimido[1,2-a]azepine-10,4'-piperidine]-1',2-dicarboxylate (PubChem CID 59022456) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-O'-benzyl 2-O-ethyl 3-hydroxy-4-oxospiro[6,7,8,9-tetrahydropyrimido[1,2-a]azepine-10,4'-piperidine]-1',2-dicarboxylate.

Molecular Properties

Compound Name1-O'-benzyl 2-O-ethyl 3-hydroxy-4-oxospiro[6,7,8,9-tetrahydropyrimido[1,2-a]azepine-10,4'-piperidine]-1',2-dicarboxylate
PubChem CID59022456
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name1-O'-benzyl 2-O-ethyl 3-hydroxy-4-oxospiro[6,7,8,9-tetrahydropyrimido[1,2-a]azepine-10,4'-piperidine]-1',2-dicarboxylate
SMILESCCOC(=O)c1nc2n(c(=O)c1O)CCCCC21CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H29N3O6/c1-2-32-21(30)18-19(28)20(29)27-13-7-6-10-24(22(27)25-18)11-14-26(15-12-24)23(31)33-16-17-8-4-3-5-9-17/h3-5,8-9,28H,2,6-7,10-16H2,1H3
InChIKeySDXFUCPWKYJSGO-UHFFFAOYSA-N
XLogP2.98
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-O'-benzyl 2-O-ethyl 3-hydroxy-4-oxospiro[6,7,8,9-tetrahydropyrimido[1,2-a]azepine-10,4'-piperidine]-1',2-dicarboxylate with MolForge

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Related Compounds

ethane;ethyl 8,8-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrrolo[1,2-a]pyrimidine-2-carboxylate
CID 143150186
benzyl 4-amino-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;hydrochloride
CID 70136146
1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate
CID 169265710
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-ethyl-4-methyl-5-oxoazocane-1-carboxylate
CID 122548069
benzyl 2-(hydroxymethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135393412
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-oxospiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 59433376
1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
CID 125479602
benzyl 4-oxospiro[2,3-dihydronaphthalene-1,4'-piperidine]-1'-carboxylate
CID 178067886
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995

Frequently Asked Questions

What is the IUPAC name of 1-O'-benzyl 2-O-ethyl 3-hydroxy-4-oxospiro[6,7,8,9-tetrahydropyrimido[1,2-a]azepine-10,4'-piperidine]-1',2-dicarboxylate?
The IUPAC name of 1-O'-benzyl 2-O-ethyl 3-hydroxy-4-oxospiro[6,7,8,9-tetrahydropyrimido[1,2-a]azepine-10,4'-piperidine]-1',2-dicarboxylate (CID 59022456) is 1-O'-benzyl 2-O-ethyl 3-hydroxy-4-oxospiro[6,7,8,9-tetrahydropyrimido[1,2-a]azepine-10,4'-piperidine]-1',2-dicarboxylate.
What is the SMILES notation for 1-O'-benzyl 2-O-ethyl 3-hydroxy-4-oxospiro[6,7,8,9-tetrahydropyrimido[1,2-a]azepine-10,4'-piperidine]-1',2-dicarboxylate?
The canonical SMILES for 1-O'-benzyl 2-O-ethyl 3-hydroxy-4-oxospiro[6,7,8,9-tetrahydropyrimido[1,2-a]azepine-10,4'-piperidine]-1',2-dicarboxylate is CCOC(=O)c1nc2n(c(=O)c1O)CCCCC21CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of 1-O'-benzyl 2-O-ethyl 3-hydroxy-4-oxospiro[6,7,8,9-tetrahydropyrimido[1,2-a]azepine-10,4'-piperidine]-1',2-dicarboxylate?
The InChIKey is SDXFUCPWKYJSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-2-32-21(30)18-19(28)20(29)27-13-7-6-10-24(22(27)25-18)11-14-26(15-12-24)23(31)33-16-17-8-4-3-5-9-17/h3-5,8-9,28H,2,6-7,10-16H2,1H3.
What are the key properties of 1-O'-benzyl 2-O-ethyl 3-hydroxy-4-oxospiro[6,7,8,9-tetrahydropyrimido[1,2-a]azepine-10,4'-piperidine]-1',2-dicarboxylate?
1-O'-benzyl 2-O-ethyl 3-hydroxy-4-oxospiro[6,7,8,9-tetrahydropyrimido[1,2-a]azepine-10,4'-piperidine]-1',2-dicarboxylate has a molecular weight of 455.51 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-benzyl 2-O-ethyl 3-hydroxy-4-oxospiro[6,7,8,9-tetrahydropyrimido[1,2-a]azepine-10,4'-piperidine]-1',2-dicarboxylate is sourced from PubChem (CID 59022456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).