1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-benzhydrylpiperazin-1-yl)ethane-1,2-dione

C28H35N3O2 — CID 66794445

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-benzhydrylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCC2CCCCC2C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H35N3O2/c32-27(28(33)31-16-15-22-9-7-8-14-25(22)21-31)30-19-17-29(18-20-30)26(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-6,10-13,22,25-26H,7-9,14-21H2
InChIKeyBLXCIPXDXIREHR-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.96
Rot. Bonds3

About 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-benzhydrylpiperazin-1-yl)ethane-1,2-dione

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-benzhydrylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 66794445) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-benzhydrylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-benzhydrylpiperazin-1-yl)ethane-1,2-dione
PubChem CID66794445
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-benzhydrylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCC2CCCCC2C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H35N3O2/c32-27(28(33)31-16-15-22-9-7-8-14-25(22)21-31)30-19-17-29(18-20-30)26(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-6,10-13,22,25-26H,7-9,14-21H2
InChIKeyBLXCIPXDXIREHR-UHFFFAOYSA-N
XLogP3.96
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-benzhydrylpiperazin-1-yl)ethane-1,2-dione with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
CID 104897194
(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
CID 61156147
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde
CID 108504777
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822
(2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 98752121
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,2-diphenylacetate
CID 9229270
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione
CID 66794938
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
1-(4-benzhydrylpiperazin-1-yl)-3-cyclohexylpropan-1-one
CID 1328826
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropanoic acid
CID 63066913
4-benzhydryl-N-[4-[(4-benzhydrylpiperazine-1-carbonyl)amino]phenyl]piperazine-1-carboxamide
CID 43834011

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-benzhydrylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-benzhydrylpiperazin-1-yl)ethane-1,2-dione (CID 66794445) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-benzhydrylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-benzhydrylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-benzhydrylpiperazin-1-yl)ethane-1,2-dione is O=C(C(=O)N1CCC2CCCCC2C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-benzhydrylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is BLXCIPXDXIREHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c32-27(28(33)31-16-15-22-9-7-8-14-25(22)21-31)30-19-17-29(18-20-30)26(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-6,10-13,22,25-26H,7-9,14-21H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-benzhydrylpiperazin-1-yl)ethane-1,2-dione?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-benzhydrylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 445.61 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-benzhydrylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 66794445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).