(11bR)-9-[(5-ethylpyrimidin-2-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline

C19H24N4 — CID 147981289

IUPAC(11bR)-9-[(5-ethylpyrimidin-2-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
SMILESCCc1cnc(Cc2ccc3c(c2)CCN2CCNC[C@@H]32)nc1
InChIInChI=1S/C19H24N4/c1-2-14-11-21-19(22-12-14)10-15-3-4-17-16(9-15)5-7-23-8-6-20-13-18(17)23/h3-4,9,11-12,18,20H,2,5-8,10,13H2,1H3/t18-/m0/s1
InChIKeyITGQBQXYOGOWFR-SFHVURJKSA-N
MW308.43 g/mol
LogP2.13
Rot. Bonds3

About (11bR)-9-[(5-ethylpyrimidin-2-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline

(11bR)-9-[(5-ethylpyrimidin-2-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline (PubChem CID 147981289) has the molecular formula C19H24N4 and a molecular weight of 308.43 g/mol. Its IUPAC name is (11bR)-9-[(5-ethylpyrimidin-2-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline.

Molecular Properties

Compound Name(11bR)-9-[(5-ethylpyrimidin-2-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
PubChem CID147981289
Molecular FormulaC19H24N4
Molecular Weight308.43 g/mol
Exact Mass308.20
IUPAC Name(11bR)-9-[(5-ethylpyrimidin-2-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
SMILESCCc1cnc(Cc2ccc3c(c2)CCN2CCNC[C@@H]32)nc1
InChIInChI=1S/C19H24N4/c1-2-14-11-21-19(22-12-14)10-15-3-4-17-16(9-15)5-7-23-8-6-20-13-18(17)23/h3-4,9,11-12,18,20H,2,5-8,10,13H2,1H3/t18-/m0/s1
InChIKeyITGQBQXYOGOWFR-SFHVURJKSA-N
XLogP2.13
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11bR)-9-[(5-ethylpyrimidin-2-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline?
The IUPAC name of (11bR)-9-[(5-ethylpyrimidin-2-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline (CID 147981289) is (11bR)-9-[(5-ethylpyrimidin-2-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline.
What is the SMILES notation for (11bR)-9-[(5-ethylpyrimidin-2-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline?
The canonical SMILES for (11bR)-9-[(5-ethylpyrimidin-2-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline is CCc1cnc(Cc2ccc3c(c2)CCN2CCNC[C@@H]32)nc1.
What is the InChIKey of (11bR)-9-[(5-ethylpyrimidin-2-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline?
The InChIKey is ITGQBQXYOGOWFR-SFHVURJKSA-N. The full InChI is InChI=1S/C19H24N4/c1-2-14-11-21-19(22-12-14)10-15-3-4-17-16(9-15)5-7-23-8-6-20-13-18(17)23/h3-4,9,11-12,18,20H,2,5-8,10,13H2,1H3/t18-/m0/s1.
What are the key properties of (11bR)-9-[(5-ethylpyrimidin-2-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline?
(11bR)-9-[(5-ethylpyrimidin-2-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline has a molecular weight of 308.43 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-9-[(5-ethylpyrimidin-2-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline is sourced from PubChem (CID 147981289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).