(10aS)-2-(2-morpholin-4-ylethyl)-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;dihydrochloride

C17H26Cl2N4O — CID 127038106

IUPAC(10aS)-2-(2-morpholin-4-ylethyl)-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;dihydrochloride
SMILESCl.Cl.[H]/N=C1\N(CCN2CCOCC2)C[C@@H]2Cc3ccccc3CN12
InChIInChI=1S/C17H24N4O.2ClH/c18-17-20(6-5-19-7-9-22-10-8-19)13-16-11-14-3-1-2-4-15(14)12-21(16)17;;/h1-4,16,18H,5-13H2;2*1H/b18-17+;;/t16-;;/m0../s1
InChIKeyCUXMSSIXVYHDPY-FDCNDSMWSA-N
MW373.33 g/mol
LogP1.84
Rot. Bonds3

About (10aS)-2-(2-morpholin-4-ylethyl)-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;dihydrochloride

(10aS)-2-(2-morpholin-4-ylethyl)-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;dihydrochloride (PubChem CID 127038106) has the molecular formula C17H26Cl2N4O and a molecular weight of 373.33 g/mol. Its IUPAC name is (10aS)-2-(2-morpholin-4-ylethyl)-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;dihydrochloride.

Molecular Properties

Compound Name(10aS)-2-(2-morpholin-4-ylethyl)-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;dihydrochloride
PubChem CID127038106
Molecular FormulaC17H26Cl2N4O
Molecular Weight373.33 g/mol
Exact Mass372.15
IUPAC Name(10aS)-2-(2-morpholin-4-ylethyl)-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;dihydrochloride
SMILESCl.Cl.[H]/N=C1\N(CCN2CCOCC2)C[C@@H]2Cc3ccccc3CN12
InChIInChI=1S/C17H24N4O.2ClH/c18-17-20(6-5-19-7-9-22-10-8-19)13-16-11-14-3-1-2-4-15(14)12-21(16)17;;/h1-4,16,18H,5-13H2;2*1H/b18-17+;;/t16-;;/m0../s1
InChIKeyCUXMSSIXVYHDPY-FDCNDSMWSA-N
XLogP1.84
TPSA42.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10aS)-2-(2-morpholin-4-ylethyl)-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;dihydrochloride?
The IUPAC name of (10aS)-2-(2-morpholin-4-ylethyl)-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;dihydrochloride (CID 127038106) is (10aS)-2-(2-morpholin-4-ylethyl)-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;dihydrochloride.
What is the SMILES notation for (10aS)-2-(2-morpholin-4-ylethyl)-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;dihydrochloride?
The canonical SMILES for (10aS)-2-(2-morpholin-4-ylethyl)-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;dihydrochloride is Cl.Cl.[H]/N=C1\N(CCN2CCOCC2)C[C@@H]2Cc3ccccc3CN12.
What is the InChIKey of (10aS)-2-(2-morpholin-4-ylethyl)-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;dihydrochloride?
The InChIKey is CUXMSSIXVYHDPY-FDCNDSMWSA-N. The full InChI is InChI=1S/C17H24N4O.2ClH/c18-17-20(6-5-19-7-9-22-10-8-19)13-16-11-14-3-1-2-4-15(14)12-21(16)17;;/h1-4,16,18H,5-13H2;2*1H/b18-17+;;/t16-;;/m0../s1.
What are the key properties of (10aS)-2-(2-morpholin-4-ylethyl)-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;dihydrochloride?
(10aS)-2-(2-morpholin-4-ylethyl)-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;dihydrochloride has a molecular weight of 373.33 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-2-(2-morpholin-4-ylethyl)-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;dihydrochloride is sourced from PubChem (CID 127038106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).