1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-5-phenylpentane-1,5-dione

C25H30N2O2 — CID 110612359

IUPAC1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-5-phenylpentane-1,5-dione
SMILESCC1(C)CN2CCN(C(=O)CCCC(=O)c3ccccc3)CC2c2ccccc21
InChIInChI=1S/C25H30N2O2/c1-25(2)18-27-16-15-26(17-22(27)20-11-6-7-12-21(20)25)24(29)14-8-13-23(28)19-9-4-3-5-10-19/h3-7,9-12,22H,8,13-18H2,1-2H3
InChIKeyHASJWXLAJSHABA-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.22
Rot. Bonds5

About 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-5-phenylpentane-1,5-dione

1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-5-phenylpentane-1,5-dione (PubChem CID 110612359) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-5-phenylpentane-1,5-dione.

Molecular Properties

Compound Name1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-5-phenylpentane-1,5-dione
PubChem CID110612359
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-5-phenylpentane-1,5-dione
SMILESCC1(C)CN2CCN(C(=O)CCCC(=O)c3ccccc3)CC2c2ccccc21
InChIInChI=1S/C25H30N2O2/c1-25(2)18-27-16-15-26(17-22(27)20-11-6-7-12-21(20)25)24(29)14-8-13-23(28)19-9-4-3-5-10-19/h3-7,9-12,22H,8,13-18H2,1-2H3
InChIKeyHASJWXLAJSHABA-UHFFFAOYSA-N
XLogP4.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 110421982
1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(2-methylphenyl)butane-1,4-dione
CID 110612379
1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(2-fluorophenyl)butane-1,4-dione
CID 110612380
1-[2-(2-fluorophenyl)morpholin-4-yl]-5-phenylpentane-1,5-dione
CID 110416386
1-[3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione
CID 78087224
1-(4-cyclopropylidenepiperidin-1-yl)-5-phenylpentane-1,5-dione
CID 121186913
2-butanoyl-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
CID 110603969
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-phenylbutane-1,4-dione
CID 120816946
1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134704035
1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 110310462
1-(4-chlorophenyl)-4-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione
CID 110310485
3-amino-1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)pyrrolidine-3-carboxylic acid
CID 107321063

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-5-phenylpentane-1,5-dione?
The IUPAC name of 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-5-phenylpentane-1,5-dione (CID 110612359) is 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-5-phenylpentane-1,5-dione.
What is the SMILES notation for 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-5-phenylpentane-1,5-dione?
The canonical SMILES for 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-5-phenylpentane-1,5-dione is CC1(C)CN2CCN(C(=O)CCCC(=O)c3ccccc3)CC2c2ccccc21.
What is the InChIKey of 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-5-phenylpentane-1,5-dione?
The InChIKey is HASJWXLAJSHABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-25(2)18-27-16-15-26(17-22(27)20-11-6-7-12-21(20)25)24(29)14-8-13-23(28)19-9-4-3-5-10-19/h3-7,9-12,22H,8,13-18H2,1-2H3.
What are the key properties of 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-5-phenylpentane-1,5-dione?
1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-5-phenylpentane-1,5-dione has a molecular weight of 390.53 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-5-phenylpentane-1,5-dione is sourced from PubChem (CID 110612359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).