1-butyl-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C18H25N3O — CID 658242

IUPAC1-butyl-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCCCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2
InChIInChI=1S/C18H25N3O/c1-2-3-8-17-15-7-5-4-6-14(15)16(13-19)18(20-17)21-9-11-22-12-10-21/h2-12H2,1H3
InChIKeyRQHNZMVEMOMRJV-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.01
Rot. Bonds4

About 1-butyl-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

1-butyl-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 658242) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-butyl-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-butyl-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID658242
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name1-butyl-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCCCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2
InChIInChI=1S/C18H25N3O/c1-2-3-8-17-15-7-5-4-6-14(15)16(13-19)18(20-17)21-9-11-22-12-10-21/h2-12H2,1H3
InChIKeyRQHNZMVEMOMRJV-UHFFFAOYSA-N
XLogP3.01
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 1-butyl-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 658242) is 1-butyl-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 1-butyl-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 1-butyl-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CCCCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2.
What is the InChIKey of 1-butyl-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is RQHNZMVEMOMRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-2-3-8-17-15-7-5-4-6-14(15)16(13-19)18(20-17)21-9-11-22-12-10-21/h2-12H2,1H3.
What are the key properties of 1-butyl-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
1-butyl-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 299.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 658242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).