[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

C29H34ClN3O4S — CID 151182747

IUPAC[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
SMILESO=S(=O)(c1ccc2cc(Cl)ccc2c1)N1CCN2CC3(CCN(Cc4ccccc4)CC3)COC2(CO)C1
InChIInChI=1S/C29H34ClN3O4S/c30-26-8-6-25-17-27(9-7-24(25)16-26)38(35,36)33-15-14-32-19-28(22-37-29(32,20-33)21-34)10-12-31(13-11-28)18-23-4-2-1-3-5-23/h1-9,16-17,34H,10-15,18-22H2
InChIKeyNEQLLYNUHCTWMT-UHFFFAOYSA-N
MW556.13 g/mol
LogP3.80
Rot. Bonds5

About [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

[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 (PubChem CID 151182747) has the molecular formula C29H34ClN3O4S and a molecular weight of 556.13 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID151182747
Molecular FormulaC29H34ClN3O4S
Molecular Weight556.13 g/mol
Exact Mass555.20
IUPAC Name[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
SMILESO=S(=O)(c1ccc2cc(Cl)ccc2c1)N1CCN2CC3(CCN(Cc4ccccc4)CC3)COC2(CO)C1
InChIInChI=1S/C29H34ClN3O4S/c30-26-8-6-25-17-27(9-7-24(25)16-26)38(35,36)33-15-14-32-19-28(22-37-29(32,20-33)21-34)10-12-31(13-11-28)18-23-4-2-1-3-5-23/h1-9,16-17,34H,10-15,18-22H2
InChIKeyNEQLLYNUHCTWMT-UHFFFAOYSA-N
XLogP3.80
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.13
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 22208128
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
1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863
3-[4-[[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methyl]phenyl]-5-methyl-1,2,4-oxadiazole
CID 18382106
4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylic acid
CID 54489815
N-[4-(4-benzylpiperazin-1-yl)sulfonyl-2-chlorophenyl]acetamide
CID 78842967
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 2902367
1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid
CID 17366067
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1342528
1-benzyl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine
CID 1239307
2-[[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine;hydrochloride
CID 22711500
1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2901433

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=S(=O)(c1ccc2cc(Cl)ccc2c1)N1CCN2CC3(CCN(Cc4ccccc4)CC3)COC2(CO)C1.
What is the InChIKey of [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?
The InChIKey is NEQLLYNUHCTWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O4S/c30-26-8-6-25-17-27(9-7-24(25)16-26)38(35,36)33-15-14-32-19-28(22-37-29(32,20-33)21-34)10-12-31(13-11-28)18-23-4-2-1-3-5-23/h1-9,16-17,34H,10-15,18-22H2.
What are the key properties of [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?
[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 has a molecular weight of 556.13 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 151182747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).