1'-benzyl-8a-(methylaminomethyl)-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid

C20H29N5O3 — CID 69050735

IUPAC1'-benzyl-8a-(methylaminomethyl)-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid
SMILESCNCC12CN(C(=O)O)CC(=O)N1CC1(CCN(Cc3ccccc3)CC1)N2
InChIInChI=1S/C20H29N5O3/c1-21-13-20-15-24(18(27)28)12-17(26)25(20)14-19(22-20)7-9-23(10-8-19)11-16-5-3-2-4-6-16/h2-6,21-22H,7-15H2,1H3,(H,27,28)
InChIKeyDJYBVQPRICBZSJ-UHFFFAOYSA-N
MW387.48 g/mol
LogP0.36
Rot. Bonds4

About 1'-benzyl-8a-(methylaminomethyl)-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid

1'-benzyl-8a-(methylaminomethyl)-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid (PubChem CID 69050735) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1'-benzyl-8a-(methylaminomethyl)-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid.

Molecular Properties

Compound Name1'-benzyl-8a-(methylaminomethyl)-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid
PubChem CID69050735
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name1'-benzyl-8a-(methylaminomethyl)-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid
SMILESCNCC12CN(C(=O)O)CC(=O)N1CC1(CCN(Cc3ccccc3)CC1)N2
InChIInChI=1S/C20H29N5O3/c1-21-13-20-15-24(18(27)28)12-17(26)25(20)14-19(22-20)7-9-23(10-8-19)11-16-5-3-2-4-6-16/h2-6,21-22H,7-15H2,1H3,(H,27,28)
InChIKeyDJYBVQPRICBZSJ-UHFFFAOYSA-N
XLogP0.36
TPSA88.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-8a-(methylaminomethyl)-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid?
The IUPAC name of 1'-benzyl-8a-(methylaminomethyl)-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid (CID 69050735) is 1'-benzyl-8a-(methylaminomethyl)-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid.
What is the SMILES notation for 1'-benzyl-8a-(methylaminomethyl)-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid?
The canonical SMILES for 1'-benzyl-8a-(methylaminomethyl)-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid is CNCC12CN(C(=O)O)CC(=O)N1CC1(CCN(Cc3ccccc3)CC1)N2.
What is the InChIKey of 1'-benzyl-8a-(methylaminomethyl)-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid?
The InChIKey is DJYBVQPRICBZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-21-13-20-15-24(18(27)28)12-17(26)25(20)14-19(22-20)7-9-23(10-8-19)11-16-5-3-2-4-6-16/h2-6,21-22H,7-15H2,1H3,(H,27,28).
What are the key properties of 1'-benzyl-8a-(methylaminomethyl)-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid?
1'-benzyl-8a-(methylaminomethyl)-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-8a-(methylaminomethyl)-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid is sourced from PubChem (CID 69050735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).