N-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

C17H16N2O3 — CID 82584264

IUPACN-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CNCc2ccccc21
InChIInChI=1S/C17H16N2O3/c20-17(14-9-18-8-11-3-1-2-4-13(11)14)19-12-5-6-15-16(7-12)22-10-21-15/h1-7,14,18H,8-10H2,(H,19,20)
InChIKeyVUXHXFSMNRDQPH-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.24
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide (PubChem CID 82584264) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
PubChem CID82584264
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CNCc2ccccc21
InChIInChI=1S/C17H16N2O3/c20-17(14-9-18-8-11-3-1-2-4-13(11)14)19-12-5-6-15-16(7-12)22-10-21-15/h1-7,14,18H,8-10H2,(H,19,20)
InChIKeyVUXHXFSMNRDQPH-UHFFFAOYSA-N
XLogP2.24
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260610
N-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 17488439
N-(4-cyanophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260692
N-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-indole-2-carboxamide
CID 76891863
N-(1,2-oxazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65262162
N-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260739
N-(1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 112509749
N-(1,3-benzodioxol-5-yl)-5-naphthalen-1-ylpyrazolidine-3-carboxamide
CID 75605728
N-(1,3-benzodioxol-5-yl)-5-methylpiperazine-2-carboxamide
CID 63103835
(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 93235059
N-(1H-imidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65262068
N-(4-chloro-2-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 107625573

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide (CID 82584264) is N-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CNCc2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The InChIKey is VUXHXFSMNRDQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c20-17(14-9-18-8-11-3-1-2-4-13(11)14)19-12-5-6-15-16(7-12)22-10-21-15/h1-7,14,18H,8-10H2,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide is sourced from PubChem (CID 82584264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).