1-[3-[[cyclopropylmethyl(methyl)amino]methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1'-yl]-3-methylsulfonylpropan-1-one;oxalic acid

C22H34N4O8S — CID 155870020

IUPAC1-[3-[[cyclopropylmethyl(methyl)amino]methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1'-yl]-3-methylsulfonylpropan-1-one;oxalic acid
SMILESCN(Cc1cnc2n1CCOC21CCN(C(=O)CCS(C)(=O)=O)CC1)CC1CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H32N4O4S.C2H2O4/c1-22(14-16-3-4-16)15-17-13-21-19-20(28-11-10-24(17)19)6-8-23(9-7-20)18(25)5-12-29(2,26)27;3-1(4)2(5)6/h13,16H,3-12,14-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYLSXEXILLUMVMQ-UHFFFAOYSA-N
MW514.60 g/mol
LogP0.16
Rot. Bonds7

About 1-[3-[[cyclopropylmethyl(methyl)amino]methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1'-yl]-3-methylsulfonylpropan-1-one;oxalic acid

1-[3-[[cyclopropylmethyl(methyl)amino]methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1'-yl]-3-methylsulfonylpropan-1-one;oxalic acid (PubChem CID 155870020) has the molecular formula C22H34N4O8S and a molecular weight of 514.60 g/mol. Its IUPAC name is 1-[3-[[cyclopropylmethyl(methyl)amino]methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1'-yl]-3-methylsulfonylpropan-1-one;oxalic acid.

Molecular Properties

Compound Name1-[3-[[cyclopropylmethyl(methyl)amino]methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1'-yl]-3-methylsulfonylpropan-1-one;oxalic acid
PubChem CID155870020
Molecular FormulaC22H34N4O8S
Molecular Weight514.60 g/mol
Exact Mass514.21
IUPAC Name1-[3-[[cyclopropylmethyl(methyl)amino]methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1'-yl]-3-methylsulfonylpropan-1-one;oxalic acid
SMILESCN(Cc1cnc2n1CCOC21CCN(C(=O)CCS(C)(=O)=O)CC1)CC1CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H32N4O4S.C2H2O4/c1-22(14-16-3-4-16)15-17-13-21-19-20(28-11-10-24(17)19)6-8-23(9-7-20)18(25)5-12-29(2,26)27;3-1(4)2(5)6/h13,16H,3-12,14-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYLSXEXILLUMVMQ-UHFFFAOYSA-N
XLogP0.16
TPSA159.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[cyclopropylmethyl(methyl)amino]methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1'-yl]-2-(1-hydroxycyclobutyl)ethanone
CID 155880157
[3-[[cyclopropylmethyl(methyl)amino]methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1'-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 131697206
3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
CID 131900495
1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-3-methylsulfonylpropan-1-one
CID 138382170
1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile
CID 131905041
1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one
CID 110156983
3-methylsulfonyl-1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one
CID 131690057
1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one
CID 107406453
N-benzyl-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide
CID 113138654
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-N-phenylmethanesulfonamide
CID 113153646
1-(3-methylsulfonylpropanoyl)piperidin-4-one
CID 164545442
N-[7-(3-methylsulfonylpropanoyl)-7-azaspiro[3.5]nonan-3-yl]-3-phenylpropanamide
CID 131691820

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[cyclopropylmethyl(methyl)amino]methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1'-yl]-3-methylsulfonylpropan-1-one;oxalic acid?
The IUPAC name of 1-[3-[[cyclopropylmethyl(methyl)amino]methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1'-yl]-3-methylsulfonylpropan-1-one;oxalic acid (CID 155870020) is 1-[3-[[cyclopropylmethyl(methyl)amino]methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1'-yl]-3-methylsulfonylpropan-1-one;oxalic acid.
What is the SMILES notation for 1-[3-[[cyclopropylmethyl(methyl)amino]methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1'-yl]-3-methylsulfonylpropan-1-one;oxalic acid?
The canonical SMILES for 1-[3-[[cyclopropylmethyl(methyl)amino]methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1'-yl]-3-methylsulfonylpropan-1-one;oxalic acid is CN(Cc1cnc2n1CCOC21CCN(C(=O)CCS(C)(=O)=O)CC1)CC1CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-[[cyclopropylmethyl(methyl)amino]methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1'-yl]-3-methylsulfonylpropan-1-one;oxalic acid?
The InChIKey is YLSXEXILLUMVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4S.C2H2O4/c1-22(14-16-3-4-16)15-17-13-21-19-20(28-11-10-24(17)19)6-8-23(9-7-20)18(25)5-12-29(2,26)27;3-1(4)2(5)6/h13,16H,3-12,14-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-[[cyclopropylmethyl(methyl)amino]methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1'-yl]-3-methylsulfonylpropan-1-one;oxalic acid?
1-[3-[[cyclopropylmethyl(methyl)amino]methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1'-yl]-3-methylsulfonylpropan-1-one;oxalic acid has a molecular weight of 514.60 g/mol, XLogP of 0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[cyclopropylmethyl(methyl)amino]methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1'-yl]-3-methylsulfonylpropan-1-one;oxalic acid is sourced from PubChem (CID 155870020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).