[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]methanone

C31H39N5O3S — CID 46880780

IUPAC[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]methanone
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc4nsnc34)CC2)C1
InChIInChI=1S/C31H39N5O3S/c1-21(15-22-9-10-28-29(16-22)39-20-38-28)17-34-18-23-5-2-3-6-24(23)25(19-34)31(37)36-13-11-35(12-14-36)27-8-4-7-26-30(27)33-40-32-26/h4,7-10,16,21,23-25H,2-3,5-6,11-15,17-20H2,1H3
InChIKeyJFDYBDBDEYOYGM-UHFFFAOYSA-N
MW561.75 g/mol
LogP4.69
Rot. Bonds6

About [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]methanone

[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]methanone (PubChem CID 46880780) has the molecular formula C31H39N5O3S and a molecular weight of 561.75 g/mol. Its IUPAC name is [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]methanone
PubChem CID46880780
Molecular FormulaC31H39N5O3S
Molecular Weight561.75 g/mol
Exact Mass561.28
IUPAC Name[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]methanone
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc4nsnc34)CC2)C1
InChIInChI=1S/C31H39N5O3S/c1-21(15-22-9-10-28-29(16-22)39-20-38-28)17-34-18-23-5-2-3-6-24(23)25(19-34)31(37)36-13-11-35(12-14-36)27-8-4-7-26-30(27)33-40-32-26/h4,7-10,16,21,23-25H,2-3,5-6,11-15,17-20H2,1H3
InChIKeyJFDYBDBDEYOYGM-UHFFFAOYSA-N
XLogP4.69
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.75
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]methanone
CID 44441885
[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(2,1,3-benzothiadiazol-5-yl)piperazin-1-yl]methanone
CID 44441886
[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(2,1,3-benzoxadiazol-4-yl)piperazin-1-yl]methanone
CID 46880736
[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(2,1,3-benzoxadiazol-5-yl)piperazin-1-yl]methanone
CID 46880782
[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-([1,2,5]thiadiazolo[3,4-b]pyridin-5-yl)piperazin-1-yl]methanone
CID 46880818
[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-(4-quinoxalin-5-ylpiperazin-1-yl)methanone
CID 46880781
[(4S,4aS,8aS)-2-[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(2,1,3-benzoxadiazol-5-yl)piperazin-1-yl]methanone
CID 140095616
[(4S,4aS,8aS)-2-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(2,1,3-benzoxadiazol-5-yl)piperazin-1-yl]methanone
CID 140095625

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]methanone (CID 46880780) is [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]methanone is CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc4nsnc34)CC2)C1.
What is the InChIKey of [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]methanone?
The InChIKey is JFDYBDBDEYOYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3S/c1-21(15-22-9-10-28-29(16-22)39-20-38-28)17-34-18-23-5-2-3-6-24(23)25(19-34)31(37)36-13-11-35(12-14-36)27-8-4-7-26-30(27)33-40-32-26/h4,7-10,16,21,23-25H,2-3,5-6,11-15,17-20H2,1H3.
What are the key properties of [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]methanone?
[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]methanone has a molecular weight of 561.75 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 46880780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).