(11bR)-N-(2,6-dimethylpyrimidin-4-yl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine

C18H23N5 — CID 129137398

IUPAC(11bR)-N-(2,6-dimethylpyrimidin-4-yl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
SMILESCc1cc(Nc2ccc3c(c2)CCN2CCNC[C@@H]32)nc(C)n1
InChIInChI=1S/C18H23N5/c1-12-9-18(21-13(2)20-12)22-15-3-4-16-14(10-15)5-7-23-8-6-19-11-17(16)23/h3-4,9-10,17,19H,5-8,11H2,1-2H3,(H,20,21,22)/t17-/m0/s1
InChIKeyCAHPEQSNZFMOEK-KRWDZBQOSA-N
MW309.42 g/mol
LogP2.34
Rot. Bonds2

About (11bR)-N-(2,6-dimethylpyrimidin-4-yl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine

(11bR)-N-(2,6-dimethylpyrimidin-4-yl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine (PubChem CID 129137398) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is (11bR)-N-(2,6-dimethylpyrimidin-4-yl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine.

Molecular Properties

Compound Name(11bR)-N-(2,6-dimethylpyrimidin-4-yl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
PubChem CID129137398
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC Name(11bR)-N-(2,6-dimethylpyrimidin-4-yl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
SMILESCc1cc(Nc2ccc3c(c2)CCN2CCNC[C@@H]32)nc(C)n1
InChIInChI=1S/C18H23N5/c1-12-9-18(21-13(2)20-12)22-15-3-4-16-14(10-15)5-7-23-8-6-19-11-17(16)23/h3-4,9-10,17,19H,5-8,11H2,1-2H3,(H,20,21,22)/t17-/m0/s1
InChIKeyCAHPEQSNZFMOEK-KRWDZBQOSA-N
XLogP2.34
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (11bR)-N-(2,6-dimethylpyrimidin-4-yl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
The IUPAC name of (11bR)-N-(2,6-dimethylpyrimidin-4-yl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine (CID 129137398) is (11bR)-N-(2,6-dimethylpyrimidin-4-yl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine.
What is the SMILES notation for (11bR)-N-(2,6-dimethylpyrimidin-4-yl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
The canonical SMILES for (11bR)-N-(2,6-dimethylpyrimidin-4-yl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine is Cc1cc(Nc2ccc3c(c2)CCN2CCNC[C@@H]32)nc(C)n1.
What is the InChIKey of (11bR)-N-(2,6-dimethylpyrimidin-4-yl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
The InChIKey is CAHPEQSNZFMOEK-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23N5/c1-12-9-18(21-13(2)20-12)22-15-3-4-16-14(10-15)5-7-23-8-6-19-11-17(16)23/h3-4,9-10,17,19H,5-8,11H2,1-2H3,(H,20,21,22)/t17-/m0/s1.
What are the key properties of (11bR)-N-(2,6-dimethylpyrimidin-4-yl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
(11bR)-N-(2,6-dimethylpyrimidin-4-yl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine has a molecular weight of 309.42 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-N-(2,6-dimethylpyrimidin-4-yl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine is sourced from PubChem (CID 129137398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).