N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,4-dioxane-2-carboxamide

C14H18N2O3 — CID 63901328

IUPACN-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,4-dioxane-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CNCC2)C1COCCO1
InChIInChI=1S/C14H18N2O3/c17-14(13-9-18-5-6-19-13)16-12-2-1-10-3-4-15-8-11(10)7-12/h1-2,7,13,15H,3-6,8-9H2,(H,16,17)
InChIKeyBBXKDXRRNUESDT-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.69
Rot. Bonds2

About N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,4-dioxane-2-carboxamide

N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,4-dioxane-2-carboxamide (PubChem CID 63901328) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,4-dioxane-2-carboxamide
PubChem CID63901328
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC NameN-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,4-dioxane-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CNCC2)C1COCCO1
InChIInChI=1S/C14H18N2O3/c17-14(13-9-18-5-6-19-13)16-12-2-1-10-3-4-15-8-11(10)7-12/h1-2,7,13,15H,3-6,8-9H2,(H,16,17)
InChIKeyBBXKDXRRNUESDT-UHFFFAOYSA-N
XLogP0.69
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,2,3,4-tetrahydroisoquinolin-7-yl)oxane-4-carboxamide
CID 63901725
N-phenyl-1,4-dioxane-2-carboxamide
CID 47176768
(2S)-N-phenyl-1,4-dioxane-2-carboxamide
CID 39885866
N-(3-chloro-4-hydroxyphenyl)-1,4-dioxane-2-carboxamide
CID 64788498
(2S)-5-oxo-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolidine-2-carboxamide
CID 103806993
N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide
CID 55110602
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide
CID 49169137
1-(4-fluorophenyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
CID 63901955
N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-1,4-dioxane-2-carboxamide
CID 76949528
N-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide
CID 47176741
N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 119581157
N-(3-methyl-4-sulfamoylphenyl)-1,4-dioxane-2-carboxamide
CID 62805272

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,4-dioxane-2-carboxamide (CID 63901328) is N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,4-dioxane-2-carboxamide is O=C(Nc1ccc2c(c1)CNCC2)C1COCCO1.
What is the InChIKey of N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,4-dioxane-2-carboxamide?
The InChIKey is BBXKDXRRNUESDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-14(13-9-18-5-6-19-13)16-12-2-1-10-3-4-15-8-11(10)7-12/h1-2,7,13,15H,3-6,8-9H2,(H,16,17).
What are the key properties of N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,4-dioxane-2-carboxamide?
N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,4-dioxane-2-carboxamide has a molecular weight of 262.31 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 63901328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).