[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

C32H40N6O3 — CID 46880820

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[3,4-b]pyrazin-7-ylpiperazin-1-yl)methanone
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cc4nccnc4cn3)CC2)C1
InChIInChI=1S/C32H40N6O3/c1-22(14-23-6-7-29-30(15-23)41-21-40-29)18-36-19-24-4-2-3-5-25(24)26(20-36)32(39)38-12-10-37(11-13-38)31-16-27-28(17-35-31)34-9-8-33-27/h6-9,15-17,22,24-26H,2-5,10-14,18-21H2,1H3
InChIKeyNVPXSSPNYHRGBA-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[3,4-b]pyrazin-7-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[3,4-b]pyrazin-7-ylpiperazin-1-yl)methanone (PubChem CID 46880820) 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[3,4-b]pyrazin-7-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[3,4-b]pyrazin-7-ylpiperazin-1-yl)methanone
PubChem CID46880820
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[3,4-b]pyrazin-7-ylpiperazin-1-yl)methanone
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cc4nccnc4cn3)CC2)C1
InChIInChI=1S/C32H40N6O3/c1-22(14-23-6-7-29-30(15-23)41-21-40-29)18-36-19-24-4-2-3-5-25(24)26(20-36)32(39)38-12-10-37(11-13-38)31-16-27-28(17-35-31)34-9-8-33-27/h6-9,15-17,22,24-26H,2-5,10-14,18-21H2,1H3
InChIKeyNVPXSSPNYHRGBA-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[3,4-b]pyrazin-7-ylpiperazin-1-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[2-Amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 11488905
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-pyrimidin-5-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44438861
[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-(4-pyrido[3,4-b]pyrazin-7-ylpiperazin-1-yl)methanone
CID 44441882
[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

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[3,4-b]pyrazin-7-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[3,4-b]pyrazin-7-ylpiperazin-1-yl)methanone (CID 46880820) 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[3,4-b]pyrazin-7-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[3,4-b]pyrazin-7-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[3,4-b]pyrazin-7-ylpiperazin-1-yl)methanone is CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cc4nccnc4cn3)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[3,4-b]pyrazin-7-ylpiperazin-1-yl)methanone?
The InChIKey is NVPXSSPNYHRGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-22(14-23-6-7-29-30(15-23)41-21-40-29)18-36-19-24-4-2-3-5-25(24)26(20-36)32(39)38-12-10-37(11-13-38)31-16-27-28(17-35-31)34-9-8-33-27/h6-9,15-17,22,24-26H,2-5,10-14,18-21H2,1H3.
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[3,4-b]pyrazin-7-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[3,4-b]pyrazin-7-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[3,4-b]pyrazin-7-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 46880820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).