[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

C31H40N6O3 — CID 46880821

IUPAC[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
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc4nccn4n3)CC2)C1
InChIInChI=1S/C31H40N6O3/c1-22(16-23-6-7-27-28(17-23)40-21-39-27)18-34-19-24-4-2-3-5-25(24)26(20-34)31(38)36-14-12-35(13-15-36)30-9-8-29-32-10-11-37(29)33-30/h6-11,17,22,24-26H,2-5,12-16,18-21H2,1H3
InChIKeyDBXBILMEEVCMPM-UHFFFAOYSA-N
MW544.70 g/mol
LogP3.72
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-imidazo[1,2-b]pyridazin-6-ylpiperazin-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-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)methanone (PubChem CID 46880821) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 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-imidazo[1,2-b]pyridazin-6-ylpiperazin-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-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)methanone
PubChem CID46880821
Molecular FormulaC31H40N6O3
Molecular Weight544.70 g/mol
Exact Mass544.32
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-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)methanone
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc4nccn4n3)CC2)C1
InChIInChI=1S/C31H40N6O3/c1-22(16-23-6-7-27-28(17-23)40-21-39-27)18-34-19-24-4-2-3-5-25(24)26(20-34)31(38)36-14-12-35(13-15-36)30-9-8-29-32-10-11-37(29)33-30/h6-11,17,22,24-26H,2-5,12-16,18-21H2,1H3
InChIKeyDBXBILMEEVCMPM-UHFFFAOYSA-N
XLogP3.72
TPSA75.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 53.72
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-imidazo[1,2-b]pyridazin-6-ylpiperazin-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-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)methanone
CID 44441887
[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-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 46880684
6-[4-[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 46880734
[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-([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-pyrido[2,3-b]pyrazin-6-ylpiperazin-1-yl)methanone
CID 46880819
2-(1,3-Benzodioxol-5-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 127034933
3-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}pyrazolo[1,5-a]pyrimidine
CID 2227739
3-{[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-5,7-dimethyl-6-(2-methylbenzyl)pyrazolo[1,5-a]pyrimidine
CID 3240182
[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-(4-pyrido[3,4-b]pyrazin-7-ylpiperazin-1-yl)methanone
CID 46880820
[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-a]pyridin-5-ylpiperazin-1-yl)methanone
CID 46880822

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-imidazo[1,2-b]pyridazin-6-ylpiperazin-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-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)methanone (CID 46880821) is [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.
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-imidazo[1,2-b]pyridazin-6-ylpiperazin-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-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)methanone is CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc4nccn4n3)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-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)methanone?
The InChIKey is DBXBILMEEVCMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O3/c1-22(16-23-6-7-27-28(17-23)40-21-39-27)18-34-19-24-4-2-3-5-25(24)26(20-34)31(38)36-14-12-35(13-15-36)30-9-8-29-32-10-11-37(29)33-30/h6-11,17,22,24-26H,2-5,12-16,18-21H2,1H3.
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-imidazo[1,2-b]pyridazin-6-ylpiperazin-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-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)methanone has a molecular weight of 544.70 g/mol, XLogP of 3.72, 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-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 46880821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).