1'-benzyl-7-(6-chloronaphthalen-2-yl)sulfonyl-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one

C29H33ClN4O4S — CID 69077981

IUPAC1'-benzyl-7-(6-chloronaphthalen-2-yl)sulfonyl-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESCOCC12CN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC(=O)N1CC1(CCN(Cc3ccccc3)CC1)N2
InChIInChI=1S/C29H33ClN4O4S/c1-38-21-29-20-33(39(36,37)26-10-8-23-15-25(30)9-7-24(23)16-26)18-27(35)34(29)19-28(31-29)11-13-32(14-12-28)17-22-5-3-2-4-6-22/h2-10,15-16,31H,11-14,17-21H2,1H3
InChIKeyGLLOCBDQAVIHPK-UHFFFAOYSA-N
MW569.13 g/mol
LogP3.31
Rot. Bonds6

About 1'-benzyl-7-(6-chloronaphthalen-2-yl)sulfonyl-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one

1'-benzyl-7-(6-chloronaphthalen-2-yl)sulfonyl-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one (PubChem CID 69077981) has the molecular formula C29H33ClN4O4S and a molecular weight of 569.13 g/mol. Its IUPAC name is 1'-benzyl-7-(6-chloronaphthalen-2-yl)sulfonyl-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one.

Molecular Properties

Compound Name1'-benzyl-7-(6-chloronaphthalen-2-yl)sulfonyl-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
PubChem CID69077981
Molecular FormulaC29H33ClN4O4S
Molecular Weight569.13 g/mol
Exact Mass568.19
IUPAC Name1'-benzyl-7-(6-chloronaphthalen-2-yl)sulfonyl-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESCOCC12CN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC(=O)N1CC1(CCN(Cc3ccccc3)CC1)N2
InChIInChI=1S/C29H33ClN4O4S/c1-38-21-29-20-33(39(36,37)26-10-8-23-15-25(30)9-7-24(23)16-26)18-27(35)34(29)19-28(31-29)11-13-32(14-12-28)17-22-5-3-2-4-6-22/h2-10,15-16,31H,11-14,17-21H2,1H3
InChIKeyGLLOCBDQAVIHPK-UHFFFAOYSA-N
XLogP3.31
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.13
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-1'-benzyl-1-ethyl-8a-(methoxymethyl)spiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
CID 69080764
[1'-benzyl-8-(6-chloronaphthalen-2-yl)sulfonylspiro[4,6,7,9-tetrahydro-2H-pyrazino[2,1-b][1,3]oxazine-3,4'-piperidine]-9a-yl]methanol
CID 151182747
1'-benzyl-8a-(methylaminomethyl)-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid
CID 69050735
1'-benzyl-8a-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-5-oxospiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-7-carboxylic acid
CID 69049066
7-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-8a-(methoxymethyl)-1-methylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
CID 69076179
7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
CID 10280358
1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 22208128
1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid
CID 17366067
1'-benzyl-5-chlorospiro[1H-indole-3,4'-piperidine]-2-one
CID 86180111
ethyl 7-(6-chloronaphthalen-2-yl)sulfonyl-5-oxo-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-carboxylate
CID 11753561
1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1342528

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-7-(6-chloronaphthalen-2-yl)sulfonyl-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
The IUPAC name of 1'-benzyl-7-(6-chloronaphthalen-2-yl)sulfonyl-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one (CID 69077981) is 1'-benzyl-7-(6-chloronaphthalen-2-yl)sulfonyl-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one.
What is the SMILES notation for 1'-benzyl-7-(6-chloronaphthalen-2-yl)sulfonyl-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
The canonical SMILES for 1'-benzyl-7-(6-chloronaphthalen-2-yl)sulfonyl-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one is COCC12CN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC(=O)N1CC1(CCN(Cc3ccccc3)CC1)N2.
What is the InChIKey of 1'-benzyl-7-(6-chloronaphthalen-2-yl)sulfonyl-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
The InChIKey is GLLOCBDQAVIHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O4S/c1-38-21-29-20-33(39(36,37)26-10-8-23-15-25(30)9-7-24(23)16-26)18-27(35)34(29)19-28(31-29)11-13-32(14-12-28)17-22-5-3-2-4-6-22/h2-10,15-16,31H,11-14,17-21H2,1H3.
What are the key properties of 1'-benzyl-7-(6-chloronaphthalen-2-yl)sulfonyl-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
1'-benzyl-7-(6-chloronaphthalen-2-yl)sulfonyl-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one has a molecular weight of 569.13 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-7-(6-chloronaphthalen-2-yl)sulfonyl-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one is sourced from PubChem (CID 69077981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).