1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione

C22H29N3O3 — CID 66794649

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
SMILESCOc1ccccc1N1CCN(C(=O)C(=O)N2CCC3CCCC=C3C2)CC1
InChIInChI=1S/C22H29N3O3/c1-28-20-9-5-4-8-19(20)23-12-14-24(15-13-23)21(26)22(27)25-11-10-17-6-2-3-7-18(17)16-25/h4-5,7-9,17H,2-3,6,10-16H2,1H3
InChIKeyOJBYDJFRODGXTJ-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.30
Rot. Bonds2

About 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 66794649) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID66794649
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
SMILESCOc1ccccc1N1CCN(C(=O)C(=O)N2CCC3CCCC=C3C2)CC1
InChIInChI=1S/C22H29N3O3/c1-28-20-9-5-4-8-19(20)23-12-14-24(15-13-23)21(26)22(27)25-11-10-17-6-2-3-7-18(17)16-25/h4-5,7-9,17H,2-3,6,10-16H2,1H3
InChIKeyOJBYDJFRODGXTJ-UHFFFAOYSA-N
XLogP2.30
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione with MolForge

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Launch Full Analysis

Related Compounds

cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 108530741
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108530720
1-(2,3-dihydroindol-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108530711
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108530749
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108959153
N-cyclopentyl-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 17452485
4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 66794621
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
(2R)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 15549623
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
[(1R)-2,2-dichlorocyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 41024311

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione (CID 66794649) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione is COc1ccccc1N1CCN(C(=O)C(=O)N2CCC3CCCC=C3C2)CC1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is OJBYDJFRODGXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-28-20-9-5-4-8-19(20)23-12-14-24(15-13-23)21(26)22(27)25-11-10-17-6-2-3-7-18(17)16-25/h4-5,7-9,17H,2-3,6,10-16H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 383.49 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 66794649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).