ethyl 2-[(1'R,5'R,8'aR)-2'-benzyl-5'-methyl-3'-oxospiro[1,3-dioxane-2,7'-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyridine]-1'-yl]acetate

C22H30N2O5 — CID 101441580

IUPACethyl 2-[(1'R,5'R,8'aR)-2'-benzyl-5'-methyl-3'-oxospiro[1,3-dioxane-2,7'-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyridine]-1'-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@H]2CC3(C[C@@H](C)N2C(=O)N1Cc1ccccc1)OCCCO3
InChIInChI=1S/C22H30N2O5/c1-3-27-20(25)12-18-19-14-22(28-10-7-11-29-22)13-16(2)24(19)21(26)23(18)15-17-8-5-4-6-9-17/h4-6,8-9,16,18-19H,3,7,10-15H2,1-2H3/t16-,18-,19-/m1/s1
InChIKeyBEDAUNCRUAHZEY-BHIYHBOVSA-N
MW402.49 g/mol
LogP2.93
Rot. Bonds5

About ethyl 2-[(1'R,5'R,8'aR)-2'-benzyl-5'-methyl-3'-oxospiro[1,3-dioxane-2,7'-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyridine]-1'-yl]acetate

ethyl 2-[(1'R,5'R,8'aR)-2'-benzyl-5'-methyl-3'-oxospiro[1,3-dioxane-2,7'-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyridine]-1'-yl]acetate (PubChem CID 101441580) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is ethyl 2-[(1'R,5'R,8'aR)-2'-benzyl-5'-methyl-3'-oxospiro[1,3-dioxane-2,7'-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyridine]-1'-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1'R,5'R,8'aR)-2'-benzyl-5'-methyl-3'-oxospiro[1,3-dioxane-2,7'-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyridine]-1'-yl]acetate
PubChem CID101441580
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Nameethyl 2-[(1'R,5'R,8'aR)-2'-benzyl-5'-methyl-3'-oxospiro[1,3-dioxane-2,7'-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyridine]-1'-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@H]2CC3(C[C@@H](C)N2C(=O)N1Cc1ccccc1)OCCCO3
InChIInChI=1S/C22H30N2O5/c1-3-27-20(25)12-18-19-14-22(28-10-7-11-29-22)13-16(2)24(19)21(26)23(18)15-17-8-5-4-6-9-17/h4-6,8-9,16,18-19H,3,7,10-15H2,1-2H3/t16-,18-,19-/m1/s1
InChIKeyBEDAUNCRUAHZEY-BHIYHBOVSA-N
XLogP2.93
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1'R,5'R,8'aR)-2'-benzyl-5'-methyl-3'-oxospiro[1,3-dioxane-2,7'-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyridine]-1'-yl]acetate with MolForge

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Related Compounds

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ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate
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CID 92750204
ethyl 2-[(4R)-3-benzyl-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1'R,5'R,8'aR)-2'-benzyl-5'-methyl-3'-oxospiro[1,3-dioxane-2,7'-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyridine]-1'-yl]acetate?
The IUPAC name of ethyl 2-[(1'R,5'R,8'aR)-2'-benzyl-5'-methyl-3'-oxospiro[1,3-dioxane-2,7'-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyridine]-1'-yl]acetate (CID 101441580) is ethyl 2-[(1'R,5'R,8'aR)-2'-benzyl-5'-methyl-3'-oxospiro[1,3-dioxane-2,7'-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyridine]-1'-yl]acetate.
What is the SMILES notation for ethyl 2-[(1'R,5'R,8'aR)-2'-benzyl-5'-methyl-3'-oxospiro[1,3-dioxane-2,7'-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyridine]-1'-yl]acetate?
The canonical SMILES for ethyl 2-[(1'R,5'R,8'aR)-2'-benzyl-5'-methyl-3'-oxospiro[1,3-dioxane-2,7'-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyridine]-1'-yl]acetate is CCOC(=O)C[C@@H]1[C@H]2CC3(C[C@@H](C)N2C(=O)N1Cc1ccccc1)OCCCO3.
What is the InChIKey of ethyl 2-[(1'R,5'R,8'aR)-2'-benzyl-5'-methyl-3'-oxospiro[1,3-dioxane-2,7'-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyridine]-1'-yl]acetate?
The InChIKey is BEDAUNCRUAHZEY-BHIYHBOVSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-3-27-20(25)12-18-19-14-22(28-10-7-11-29-22)13-16(2)24(19)21(26)23(18)15-17-8-5-4-6-9-17/h4-6,8-9,16,18-19H,3,7,10-15H2,1-2H3/t16-,18-,19-/m1/s1.
What are the key properties of ethyl 2-[(1'R,5'R,8'aR)-2'-benzyl-5'-methyl-3'-oxospiro[1,3-dioxane-2,7'-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyridine]-1'-yl]acetate?
ethyl 2-[(1'R,5'R,8'aR)-2'-benzyl-5'-methyl-3'-oxospiro[1,3-dioxane-2,7'-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyridine]-1'-yl]acetate has a molecular weight of 402.49 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1'R,5'R,8'aR)-2'-benzyl-5'-methyl-3'-oxospiro[1,3-dioxane-2,7'-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyridine]-1'-yl]acetate is sourced from PubChem (CID 101441580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).