3,4-dimethoxy-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide

C26H27N3O4 — CID 25057668

IUPAC3,4-dimethoxy-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CCNC4)c2)cc1OC
InChIInChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-21-16-27-11-10-18(21)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyNCJPTEBNRKVZEU-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.53
Rot. Bonds7

About 3,4-dimethoxy-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide

3,4-dimethoxy-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide (PubChem CID 25057668) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide
PubChem CID25057668
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name3,4-dimethoxy-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CCNC4)c2)cc1OC
InChIInChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-21-16-27-11-10-18(21)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyNCJPTEBNRKVZEU-UHFFFAOYSA-N
XLogP3.53
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide (CID 25057668) is 3,4-dimethoxy-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide is COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CCNC4)c2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide?
The InChIKey is NCJPTEBNRKVZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-21-16-27-11-10-18(21)13-22/h3-9,12-14,27H,10-11,15-16H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of 3,4-dimethoxy-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide?
3,4-dimethoxy-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide has a molecular weight of 445.52 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[[3-(1,2,3,4-tetrahydroisoquinolin-6-ylcarbamoyl)phenyl]methyl]benzamide is sourced from PubChem (CID 25057668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).