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

C25H30N2O2 — CID 110612379

IUPAC1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(2-methylphenyl)butane-1,4-dione
SMILESCc1ccccc1C(=O)CCC(=O)N1CCN2CC(C)(C)c3ccccc3C2C1
InChIInChI=1S/C25H30N2O2/c1-18-8-4-5-9-19(18)23(28)12-13-24(29)26-14-15-27-17-25(2,3)21-11-7-6-10-20(21)22(27)16-26/h4-11,22H,12-17H2,1-3H3
InChIKeyVDMADDFCJHHSHQ-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.13
Rot. Bonds4

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

1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(2-methylphenyl)butane-1,4-dione (PubChem CID 110612379) 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)-4-(2-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(2-methylphenyl)butane-1,4-dione
PubChem CID110612379
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)-4-(2-methylphenyl)butane-1,4-dione
SMILESCc1ccccc1C(=O)CCC(=O)N1CCN2CC(C)(C)c3ccccc3C2C1
InChIInChI=1S/C25H30N2O2/c1-18-8-4-5-9-19(18)23(28)12-13-24(29)26-14-15-27-17-25(2,3)21-11-7-6-10-20(21)22(27)16-26/h4-11,22H,12-17H2,1-3H3
InChIKeyVDMADDFCJHHSHQ-UHFFFAOYSA-N
XLogP4.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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)-4-(2-methylphenyl)butane-1,4-dione?
The IUPAC name of 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) is 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(2-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(2-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(2-methylphenyl)butane-1,4-dione is Cc1ccccc1C(=O)CCC(=O)N1CCN2CC(C)(C)c3ccccc3C2C1.
What is the InChIKey of 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(2-methylphenyl)butane-1,4-dione?
The InChIKey is VDMADDFCJHHSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-18-8-4-5-9-19(18)23(28)12-13-24(29)26-14-15-27-17-25(2,3)21-11-7-6-10-20(21)22(27)16-26/h4-11,22H,12-17H2,1-3H3.
What are the key properties of 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(2-methylphenyl)butane-1,4-dione?
1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(2-methylphenyl)butane-1,4-dione has a molecular weight of 390.53 g/mol, XLogP of 4.13, 4 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)-4-(2-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 110612379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).