[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

C32H41N5O3 — CID 46880822

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-a]pyridin-5-ylpiperazin-1-yl)methanone
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc4nccn34)CC2)C1
InChIInChI=1S/C32H41N5O3/c1-23(17-24-9-10-28-29(18-24)40-22-39-28)19-34-20-25-5-2-3-6-26(25)27(21-34)32(38)36-15-13-35(14-16-36)31-8-4-7-30-33-11-12-37(30)31/h4,7-12,18,23,25-27H,2-3,5-6,13-17,19-22H2,1H3
InChIKeySKBUEWJIXHHCOK-UHFFFAOYSA-N
MW543.71 g/mol
LogP4.33
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-a]pyridin-5-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-a]pyridin-5-ylpiperazin-1-yl)methanone (PubChem CID 46880822) has the molecular formula C32H41N5O3 and a molecular weight of 543.71 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-a]pyridin-5-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-a]pyridin-5-ylpiperazin-1-yl)methanone
PubChem CID46880822
Molecular FormulaC32H41N5O3
Molecular Weight543.71 g/mol
Exact Mass543.32
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-a]pyridin-5-ylpiperazin-1-yl)methanone
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc4nccn34)CC2)C1
InChIInChI=1S/C32H41N5O3/c1-23(17-24-9-10-28-29(18-24)40-22-39-28)19-34-20-25-5-2-3-6-26(25)27(21-34)32(38)36-15-13-35(14-16-36)31-8-4-7-30-33-11-12-37(30)31/h4,7-12,18,23,25-27H,2-3,5-6,13-17,19-22H2,1H3
InChIKeySKBUEWJIXHHCOK-UHFFFAOYSA-N
XLogP4.33
TPSA62.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-a]pyridin-5-ylpiperazin-1-yl)methanone with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-imidazol-1-yl)-6-phenyl-4-pyrimidinyl]-2-piperidineacetamide
CID 16116424
[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-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 46880684
[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
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-[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-[(3R)-1-benzylpyrrolidin-3-yl]-3,6,15,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11(16),12,14-tetraene-4,7-dione
CID 53236785
(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-imidazo[1,2-a]pyridin-5-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-a]pyridin-5-ylpiperazin-1-yl)methanone (CID 46880822) 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-a]pyridin-5-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-a]pyridin-5-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-a]pyridin-5-ylpiperazin-1-yl)methanone is CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc4nccn34)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-a]pyridin-5-ylpiperazin-1-yl)methanone?
The InChIKey is SKBUEWJIXHHCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O3/c1-23(17-24-9-10-28-29(18-24)40-22-39-28)19-34-20-25-5-2-3-6-26(25)27(21-34)32(38)36-15-13-35(14-16-36)31-8-4-7-30-33-11-12-37(30)31/h4,7-12,18,23,25-27H,2-3,5-6,13-17,19-22H2,1H3.
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-a]pyridin-5-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-a]pyridin-5-ylpiperazin-1-yl)methanone has a molecular weight of 543.71 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-a]pyridin-5-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 46880822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).