1-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)ethanone

C16H28N2O2S — CID 100625441

IUPAC1-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)ethanone
SMILESC[C@@H]1CCN(C(=O)CN2CCS(=O)CC2)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C16H28N2O2S/c1-13-6-7-18(15-5-3-2-4-14(13)15)16(19)12-17-8-10-21(20)11-9-17/h13-15H,2-12H2,1H3/t13-,14+,15+/m1/s1
InChIKeyPEBULKPXZKQPKS-ILXRZTDVSA-N
MW312.48 g/mol
LogP1.48
Rot. Bonds2

About 1-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)ethanone

1-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)ethanone (PubChem CID 100625441) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)ethanone.

Molecular Properties

Compound Name1-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)ethanone
PubChem CID100625441
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name1-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)ethanone
SMILESC[C@@H]1CCN(C(=O)CN2CCS(=O)CC2)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C16H28N2O2S/c1-13-6-7-18(15-5-3-2-4-14(13)15)16(19)12-17-8-10-21(20)11-9-17/h13-15H,2-12H2,1H3/t13-,14+,15+/m1/s1
InChIKeyPEBULKPXZKQPKS-ILXRZTDVSA-N
XLogP1.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)ethanone with MolForge

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Related Compounds

2-(cyclopropylamino)-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethanone
CID 54871495
1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-piperidin-2-ylpropan-1-one
CID 62210734
3-amino-2,2-dimethyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-1-one
CID 115426411
cis-[2-[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate
CID 100909932
cis-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate
CID 100909934
2-amino-2-methyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-1-one
CID 61266812
[2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
CID 71887972
2-amino-4-methyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentan-1-one
CID 54871473
3-amino-2-methyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butan-1-one
CID 113416205
3-amino-2,2,3-trimethyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butan-1-one
CID 65269856
1-cyclohexyl-3-[4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]urea
CID 55931291
(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-[(2S)-piperidin-2-yl]methanone
CID 104913359

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)ethanone?
The IUPAC name of 1-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)ethanone (CID 100625441) is 1-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)ethanone.
What is the SMILES notation for 1-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)ethanone?
The canonical SMILES for 1-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)ethanone is C[C@@H]1CCN(C(=O)CN2CCS(=O)CC2)[C@H]2CCCC[C@@H]12.
What is the InChIKey of 1-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)ethanone?
The InChIKey is PEBULKPXZKQPKS-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-13-6-7-18(15-5-3-2-4-14(13)15)16(19)12-17-8-10-21(20)11-9-17/h13-15H,2-12H2,1H3/t13-,14+,15+/m1/s1.
What are the key properties of 1-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)ethanone?
1-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)ethanone has a molecular weight of 312.48 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(1-oxo-1,4-thiazinan-4-yl)ethanone is sourced from PubChem (CID 100625441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).