8a-(methoxymethyl)-7-[(7-methyl-2H-chromen-3-yl)sulfanyl]-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one

C27H32N4O4S — CID 142152051

IUPAC8a-(methoxymethyl)-7-[(7-methyl-2H-chromen-3-yl)sulfanyl]-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESCOCC12CN(SC3=Cc4ccc(C)cc4OC3)CC(=O)N1CC1(CCN(c3ccncc3)CC1)O2
InChIInChI=1S/C27H32N4O4S/c1-20-3-4-21-14-23(16-34-24(21)13-20)36-30-15-25(32)31-17-26(35-27(31,18-30)19-33-2)7-11-29(12-8-26)22-5-9-28-10-6-22/h3-6,9-10,13-14H,7-8,11-12,15-19H2,1-2H3
InChIKeyVQBXVADSIAMBFX-UHFFFAOYSA-N
MW508.64 g/mol
LogP3.33
Rot. Bonds5

About 8a-(methoxymethyl)-7-[(7-methyl-2H-chromen-3-yl)sulfanyl]-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one

8a-(methoxymethyl)-7-[(7-methyl-2H-chromen-3-yl)sulfanyl]-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one (PubChem CID 142152051) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 8a-(methoxymethyl)-7-[(7-methyl-2H-chromen-3-yl)sulfanyl]-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one.

Molecular Properties

Compound Name8a-(methoxymethyl)-7-[(7-methyl-2H-chromen-3-yl)sulfanyl]-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
PubChem CID142152051
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC Name8a-(methoxymethyl)-7-[(7-methyl-2H-chromen-3-yl)sulfanyl]-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESCOCC12CN(SC3=Cc4ccc(C)cc4OC3)CC(=O)N1CC1(CCN(c3ccncc3)CC1)O2
InChIInChI=1S/C27H32N4O4S/c1-20-3-4-21-14-23(16-34-24(21)13-20)36-30-15-25(32)31-17-26(35-27(31,18-30)19-33-2)7-11-29(12-8-26)22-5-9-28-10-6-22/h3-6,9-10,13-14H,7-8,11-12,15-19H2,1-2H3
InChIKeyVQBXVADSIAMBFX-UHFFFAOYSA-N
XLogP3.33
TPSA67.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
CID 10143560
7-[4-(methoxymethyl)phenyl]-1'-pyridin-4-ylspiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
CID 10223172
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
7-(4-bromophenyl)sulfanyl-1'-pyridin-4-ylspiro[3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
CID 142152046
methyl 4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate
CID 23447569
2-tert-butyl-7-pyridin-4-yl-2,7-diazaspiro[3.5]nonane
CID 59505317
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-[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-yl]propane-1,2-dione
CID 11965043
7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one
CID 53101071
4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one;hydrochloride
CID 22727174
3-tert-butyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
CID 58101768
6-methyl-4-(4-pyridin-4-ylpiperazin-1-yl)quinoline
CID 133467548

Frequently Asked Questions

What is the IUPAC name of 8a-(methoxymethyl)-7-[(7-methyl-2H-chromen-3-yl)sulfanyl]-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
The IUPAC name of 8a-(methoxymethyl)-7-[(7-methyl-2H-chromen-3-yl)sulfanyl]-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one (CID 142152051) is 8a-(methoxymethyl)-7-[(7-methyl-2H-chromen-3-yl)sulfanyl]-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one.
What is the SMILES notation for 8a-(methoxymethyl)-7-[(7-methyl-2H-chromen-3-yl)sulfanyl]-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
The canonical SMILES for 8a-(methoxymethyl)-7-[(7-methyl-2H-chromen-3-yl)sulfanyl]-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one is COCC12CN(SC3=Cc4ccc(C)cc4OC3)CC(=O)N1CC1(CCN(c3ccncc3)CC1)O2.
What is the InChIKey of 8a-(methoxymethyl)-7-[(7-methyl-2H-chromen-3-yl)sulfanyl]-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
The InChIKey is VQBXVADSIAMBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-20-3-4-21-14-23(16-34-24(21)13-20)36-30-15-25(32)31-17-26(35-27(31,18-30)19-33-2)7-11-29(12-8-26)22-5-9-28-10-6-22/h3-6,9-10,13-14H,7-8,11-12,15-19H2,1-2H3.
What are the key properties of 8a-(methoxymethyl)-7-[(7-methyl-2H-chromen-3-yl)sulfanyl]-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
8a-(methoxymethyl)-7-[(7-methyl-2H-chromen-3-yl)sulfanyl]-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one has a molecular weight of 508.64 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-(methoxymethyl)-7-[(7-methyl-2H-chromen-3-yl)sulfanyl]-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one is sourced from PubChem (CID 142152051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).