[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

C33H41N5O3 — CID 46880781

IUPAC[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
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc4nccnc34)CC2)C1
InChIInChI=1S/C33H41N5O3/c1-23(17-24-9-10-30-31(18-24)41-22-40-30)19-36-20-25-5-2-3-6-26(25)27(21-36)33(39)38-15-13-37(14-16-38)29-8-4-7-28-32(29)35-12-11-34-28/h4,7-12,18,23,25-27H,2-3,5-6,13-17,19-22H2,1H3
InChIKeyQSMGPBMTUXHUNI-UHFFFAOYSA-N
MW555.72 g/mol
LogP4.62
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-quinoxalin-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-quinoxalin-5-ylpiperazin-1-yl)methanone (PubChem CID 46880781) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 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-quinoxalin-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-quinoxalin-5-ylpiperazin-1-yl)methanone
PubChem CID46880781
Molecular FormulaC33H41N5O3
Molecular Weight555.72 g/mol
Exact Mass555.32
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-quinoxalin-5-ylpiperazin-1-yl)methanone
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc4nccnc34)CC2)C1
InChIInChI=1S/C33H41N5O3/c1-23(17-24-9-10-30-31(18-24)41-22-40-30)19-36-20-25-5-2-3-6-26(25)27(21-36)33(39)38-15-13-37(14-16-38)29-8-4-7-28-32(29)35-12-11-34-28/h4,7-12,18,23,25-27H,2-3,5-6,13-17,19-22H2,1H3
InChIKeyQSMGPBMTUXHUNI-UHFFFAOYSA-N
XLogP4.62
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 54.62
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-quinoxalin-5-ylpiperazin-1-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

21-[2-(4-Benzylpiperazin-1-yl)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
CID 11295832
[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-(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-(2,1,3-benzoxadiazol-5-yl)piperazin-1-yl]methanone
CID 46880782
[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
(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-quinoxalin-6-yl-methanone
CID 644909
[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
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-pyridin-3-ylquinolin-4-yl)methanone
CID 16331311
3-(1,3-Benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 45956593
(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1-ethylindol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 93120098
(11R,17R)-11-(1,3-benzodioxol-5-yl)-11,17-dimethyl-15-(trifluoromethyl)-8,12,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene-13,16-dione
CID 142025678

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-quinoxalin-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-quinoxalin-5-ylpiperazin-1-yl)methanone (CID 46880781) is [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.
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-quinoxalin-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-quinoxalin-5-ylpiperazin-1-yl)methanone is CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc4nccnc34)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-quinoxalin-5-ylpiperazin-1-yl)methanone?
The InChIKey is QSMGPBMTUXHUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3/c1-23(17-24-9-10-30-31(18-24)41-22-40-30)19-36-20-25-5-2-3-6-26(25)27(21-36)33(39)38-15-13-37(14-16-38)29-8-4-7-28-32(29)35-12-11-34-28/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-quinoxalin-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-quinoxalin-5-ylpiperazin-1-yl)methanone has a molecular weight of 555.72 g/mol, XLogP of 4.62, 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-quinoxalin-5-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 46880781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).