[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

C32H40N6O3 — CID 46880819

IUPAC[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
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc4nccnc4n3)CC2)C1
InChIInChI=1S/C32H40N6O3/c1-22(16-23-6-8-28-29(17-23)41-21-40-28)18-36-19-24-4-2-3-5-25(24)26(20-36)32(39)38-14-12-37(13-15-38)30-9-7-27-31(35-30)34-11-10-33-27/h6-11,17,22,24-26H,2-5,12-16,18-21H2,1H3
InChIKeyAIEPZCFSGUKURU-UHFFFAOYSA-N
MW556.71 g/mol
LogP4.02
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-pyrido[2,3-b]pyrazin-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-pyrido[2,3-b]pyrazin-6-ylpiperazin-1-yl)methanone (PubChem CID 46880819) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 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-pyrido[2,3-b]pyrazin-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-pyrido[2,3-b]pyrazin-6-ylpiperazin-1-yl)methanone
PubChem CID46880819
Molecular FormulaC32H40N6O3
Molecular Weight556.71 g/mol
Exact Mass556.32
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-pyrido[2,3-b]pyrazin-6-ylpiperazin-1-yl)methanone
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc4nccnc4n3)CC2)C1
InChIInChI=1S/C32H40N6O3/c1-22(16-23-6-8-28-29(17-23)41-21-40-28)18-36-19-24-4-2-3-5-25(24)26(20-36)32(39)38-14-12-37(13-15-38)30-9-7-27-31(35-30)34-11-10-33-27/h6-11,17,22,24-26H,2-5,12-16,18-21H2,1H3
InChIKeyAIEPZCFSGUKURU-UHFFFAOYSA-N
XLogP4.02
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 54.02
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-pyrido[2,3-b]pyrazin-6-ylpiperazin-1-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

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
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea
CID 113014280
3-[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]-1,2,4-oxadiazole
CID 74233774
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrido[2,3-b]pyrazin-6-ylpiperazin-1-yl)ethanone
CID 52515429
2-(1,3-benzodioxol-5-yloxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 86287320
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 99953876
2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine
CID 99953756
1-(1,3-benzodioxol-5-ylmethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 91955522
2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-4-methylpyrido[2,3-b]pyrazin-3-one
CID 50781610
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
CID 121118732

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-pyrido[2,3-b]pyrazin-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-pyrido[2,3-b]pyrazin-6-ylpiperazin-1-yl)methanone (CID 46880819) is [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.
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-pyrido[2,3-b]pyrazin-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-pyrido[2,3-b]pyrazin-6-ylpiperazin-1-yl)methanone is CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc4nccnc4n3)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-pyrido[2,3-b]pyrazin-6-ylpiperazin-1-yl)methanone?
The InChIKey is AIEPZCFSGUKURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-22(16-23-6-8-28-29(17-23)41-21-40-28)18-36-19-24-4-2-3-5-25(24)26(20-36)32(39)38-14-12-37(13-15-38)30-9-7-27-31(35-30)34-11-10-33-27/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-pyrido[2,3-b]pyrazin-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-pyrido[2,3-b]pyrazin-6-ylpiperazin-1-yl)methanone has a molecular weight of 556.71 g/mol, XLogP of 4.02, 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-pyrido[2,3-b]pyrazin-6-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 46880819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).