[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

C31H39N5O4 — CID 46880782

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-benzoxadiazol-5-yl)piperazin-1-yl]methanone
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc4nonc4c3)CC2)C1
InChIInChI=1S/C31H39N5O4/c1-21(14-22-6-9-29-30(15-22)39-20-38-29)17-34-18-23-4-2-3-5-25(23)26(19-34)31(37)36-12-10-35(11-13-36)24-7-8-27-28(16-24)33-40-32-27/h6-9,15-16,21,23,25-26H,2-5,10-14,17-20H2,1H3
InChIKeyPXKLEJCHPGUZTI-UHFFFAOYSA-N
MW545.68 g/mol
LogP4.22
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-benzoxadiazol-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-(2,1,3-benzoxadiazol-5-yl)piperazin-1-yl]methanone (PubChem CID 46880782) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 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-benzoxadiazol-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-(2,1,3-benzoxadiazol-5-yl)piperazin-1-yl]methanone
PubChem CID46880782
Molecular FormulaC31H39N5O4
Molecular Weight545.68 g/mol
Exact Mass545.30
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-benzoxadiazol-5-yl)piperazin-1-yl]methanone
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc4nonc4c3)CC2)C1
InChIInChI=1S/C31H39N5O4/c1-21(14-22-6-9-29-30(15-22)39-20-38-29)17-34-18-23-4-2-3-5-25(23)26(19-34)31(37)36-12-10-35(11-13-36)24-7-8-27-28(16-24)33-40-32-27/h6-9,15-16,21,23,25-26H,2-5,10-14,17-20H2,1H3
InChIKeyPXKLEJCHPGUZTI-UHFFFAOYSA-N
XLogP4.22
TPSA84.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 54.22
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-benzoxadiazol-5-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-benzoxadiazol-4-yl)piperazin-1-yl]methanone
CID 44441883
[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(2,1,3-benzoxadiazol-5-yl)piperazin-1-yl]methanone
CID 44441884
[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-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-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
5-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazole
CID 3577631

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-benzoxadiazol-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-(2,1,3-benzoxadiazol-5-yl)piperazin-1-yl]methanone (CID 46880782) 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-benzoxadiazol-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-(2,1,3-benzoxadiazol-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-(2,1,3-benzoxadiazol-5-yl)piperazin-1-yl]methanone is CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc4nonc4c3)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-benzoxadiazol-5-yl)piperazin-1-yl]methanone?
The InChIKey is PXKLEJCHPGUZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-21(14-22-6-9-29-30(15-22)39-20-38-29)17-34-18-23-4-2-3-5-25(23)26(19-34)31(37)36-12-10-35(11-13-36)24-7-8-27-28(16-24)33-40-32-27/h6-9,15-16,21,23,25-26H,2-5,10-14,17-20H2,1H3.
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-benzoxadiazol-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-(2,1,3-benzoxadiazol-5-yl)piperazin-1-yl]methanone has a molecular weight of 545.68 g/mol, XLogP of 4.22, 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-benzoxadiazol-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 46880782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).