3-morpholin-4-yl-1-propyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile

C17H24N3O+ — CID 7013262

IUPAC3-morpholin-4-yl-1-propyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
SMILESCCCc1[nH+]c(N2CCOCC2)c(C#N)c2c1CCCC2
InChIInChI=1S/C17H23N3O/c1-2-5-16-14-7-4-3-6-13(14)15(12-18)17(19-16)20-8-10-21-11-9-20/h2-11H2,1H3/p+1
InChIKeyLXNVPROYQBCPPE-UHFFFAOYSA-O
MW286.40 g/mol
LogP2.04
Rot. Bonds3

About 3-morpholin-4-yl-1-propyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile

3-morpholin-4-yl-1-propyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile (PubChem CID 7013262) has the molecular formula C17H24N3O+ and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-morpholin-4-yl-1-propyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile.

Molecular Properties

Compound Name3-morpholin-4-yl-1-propyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
PubChem CID7013262
Molecular FormulaC17H24N3O+
Molecular Weight286.40 g/mol
Exact Mass286.19
IUPAC Name3-morpholin-4-yl-1-propyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
SMILESCCCc1[nH+]c(N2CCOCC2)c(C#N)c2c1CCCC2
InChIInChI=1S/C17H23N3O/c1-2-5-16-14-7-4-3-6-13(14)15(12-18)17(19-16)20-8-10-21-11-9-20/h2-11H2,1H3/p+1
InChIKeyLXNVPROYQBCPPE-UHFFFAOYSA-O
XLogP2.04
TPSA50.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-1-propyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
The IUPAC name of 3-morpholin-4-yl-1-propyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile (CID 7013262) is 3-morpholin-4-yl-1-propyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile.
What is the SMILES notation for 3-morpholin-4-yl-1-propyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
The canonical SMILES for 3-morpholin-4-yl-1-propyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile is CCCc1[nH+]c(N2CCOCC2)c(C#N)c2c1CCCC2.
What is the InChIKey of 3-morpholin-4-yl-1-propyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
The InChIKey is LXNVPROYQBCPPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N3O/c1-2-5-16-14-7-4-3-6-13(14)15(12-18)17(19-16)20-8-10-21-11-9-20/h2-11H2,1H3/p+1.
What are the key properties of 3-morpholin-4-yl-1-propyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
3-morpholin-4-yl-1-propyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile has a molecular weight of 286.40 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-1-propyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile is sourced from PubChem (CID 7013262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).