[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

C30H38N6O3S — CID 46880818

IUPAC[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
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc4nsnc4n3)CC2)C1
InChIInChI=1S/C30H38N6O3S/c1-20(14-21-6-8-26-27(15-21)39-19-38-26)16-34-17-22-4-2-3-5-23(22)24(18-34)30(37)36-12-10-35(11-13-36)28-9-7-25-29(31-28)33-40-32-25/h6-9,15,20,22-24H,2-5,10-14,16-19H2,1H3
InChIKeyLAGLXUYHYIDDKB-UHFFFAOYSA-N
MW562.74 g/mol
LogP4.08
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-([1,2,5]thiadiazolo[3,4-b]pyridin-5-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-([1,2,5]thiadiazolo[3,4-b]pyridin-5-yl)piperazin-1-yl]methanone (PubChem CID 46880818) has the molecular formula C30H38N6O3S and a molecular weight of 562.74 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-([1,2,5]thiadiazolo[3,4-b]pyridin-5-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-([1,2,5]thiadiazolo[3,4-b]pyridin-5-yl)piperazin-1-yl]methanone
PubChem CID46880818
Molecular FormulaC30H38N6O3S
Molecular Weight562.74 g/mol
Exact Mass562.27
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-([1,2,5]thiadiazolo[3,4-b]pyridin-5-yl)piperazin-1-yl]methanone
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc4nsnc4n3)CC2)C1
InChIInChI=1S/C30H38N6O3S/c1-20(14-21-6-8-26-27(15-21)39-19-38-26)16-34-17-22-4-2-3-5-23(22)24(18-34)30(37)36-12-10-35(11-13-36)28-9-7-25-29(31-28)33-40-32-25/h6-9,15,20,22-24H,2-5,10-14,16-19H2,1H3
InChIKeyLAGLXUYHYIDDKB-UHFFFAOYSA-N
XLogP4.08
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.74
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Related Compounds

17-(1,3-Benzodioxol-5-ylmethyl)-13-(3-methylbutyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 664080
11-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(3-methylbutyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
CID 664205
[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-([1,2,5]thiadiazolo[3,4-b]pyridin-5-yl)piperazin-1-yl]methanone
CID 44441669
[(3R,4aR,10aR)-1-methyl-6-phenylmethoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-([1,2,5]thiadiazolo[3,4-b]pyridin-5-yl)piperazin-1-yl]methanone
CID 44441670
[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 46880682
[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 46880683
[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 46880685
[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
[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]oxadiazolo[3,4-b]pyridin-5-yl)piperazin-1-yl]methanone
CID 46880783
[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-(4-pyrido[2,3-b]pyrazin-6-ylpiperazin-1-yl)methanone
CID 46880819
[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)methanone
CID 46880821
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 24956906

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-([1,2,5]thiadiazolo[3,4-b]pyridin-5-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-([1,2,5]thiadiazolo[3,4-b]pyridin-5-yl)piperazin-1-yl]methanone (CID 46880818) is [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.
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-([1,2,5]thiadiazolo[3,4-b]pyridin-5-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-([1,2,5]thiadiazolo[3,4-b]pyridin-5-yl)piperazin-1-yl]methanone is CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc4nsnc4n3)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-([1,2,5]thiadiazolo[3,4-b]pyridin-5-yl)piperazin-1-yl]methanone?
The InChIKey is LAGLXUYHYIDDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3S/c1-20(14-21-6-8-26-27(15-21)39-19-38-26)16-34-17-22-4-2-3-5-23(22)24(18-34)30(37)36-12-10-35(11-13-36)28-9-7-25-29(31-28)33-40-32-25/h6-9,15,20,22-24H,2-5,10-14,16-19H2,1H3.
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-([1,2,5]thiadiazolo[3,4-b]pyridin-5-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-([1,2,5]thiadiazolo[3,4-b]pyridin-5-yl)piperazin-1-yl]methanone has a molecular weight of 562.74 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 9 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-([1,2,5]thiadiazolo[3,4-b]pyridin-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 46880818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).