1-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-3-(4-methylphenyl)propan-2-one

C22H26N2O — CID 146740295

IUPAC1-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-3-(4-methylphenyl)propan-2-one
SMILESCc1ccc(CC(=O)Cc2ccc3c(c2)CCN2CCNC[C@@H]32)cc1
InChIInChI=1S/C22H26N2O/c1-16-2-4-17(5-3-16)13-20(25)14-18-6-7-21-19(12-18)8-10-24-11-9-23-15-22(21)24/h2-7,12,22-23H,8-11,13-15H2,1H3/t22-/m0/s1
InChIKeyRKJZVAJPQZGTMV-QFIPXVFZSA-N
MW334.46 g/mol
LogP2.85
Rot. Bonds4

About 1-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-3-(4-methylphenyl)propan-2-one

1-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-3-(4-methylphenyl)propan-2-one (PubChem CID 146740295) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-3-(4-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-3-(4-methylphenyl)propan-2-one
PubChem CID146740295
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name1-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-3-(4-methylphenyl)propan-2-one
SMILESCc1ccc(CC(=O)Cc2ccc3c(c2)CCN2CCNC[C@@H]32)cc1
InChIInChI=1S/C22H26N2O/c1-16-2-4-17(5-3-16)13-20(25)14-18-6-7-21-19(12-18)8-10-24-11-9-23-15-22(21)24/h2-7,12,22-23H,8-11,13-15H2,1H3/t22-/m0/s1
InChIKeyRKJZVAJPQZGTMV-QFIPXVFZSA-N
XLogP2.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-3-(4-methylphenyl)propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-3-(4-methylphenyl)propan-2-one?
The IUPAC name of 1-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-3-(4-methylphenyl)propan-2-one (CID 146740295) is 1-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-3-(4-methylphenyl)propan-2-one.
What is the SMILES notation for 1-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-3-(4-methylphenyl)propan-2-one?
The canonical SMILES for 1-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-3-(4-methylphenyl)propan-2-one is Cc1ccc(CC(=O)Cc2ccc3c(c2)CCN2CCNC[C@@H]32)cc1.
What is the InChIKey of 1-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-3-(4-methylphenyl)propan-2-one?
The InChIKey is RKJZVAJPQZGTMV-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26N2O/c1-16-2-4-17(5-3-16)13-20(25)14-18-6-7-21-19(12-18)8-10-24-11-9-23-15-22(21)24/h2-7,12,22-23H,8-11,13-15H2,1H3/t22-/m0/s1.
What are the key properties of 1-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-3-(4-methylphenyl)propan-2-one?
1-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-3-(4-methylphenyl)propan-2-one has a molecular weight of 334.46 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-3-(4-methylphenyl)propan-2-one is sourced from PubChem (CID 146740295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).