N-[3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide

C26H27N3O4 — CID 25055574

IUPACN-[3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
SMILESCOc1ccc(NC(=O)Cc2cccc(NC(=O)c3ccc4c(c3)CNCC4)c2)cc1OC
InChIInChI=1S/C26H27N3O4/c1-32-23-9-8-22(15-24(23)33-2)28-25(30)13-17-4-3-5-21(12-17)29-26(31)19-7-6-18-10-11-27-16-20(18)14-19/h3-9,12,14-15,27H,10-11,13,16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyGTUXSPVFKGIBAM-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.78
Rot. Bonds7

About N-[3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide

N-[3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide (PubChem CID 25055574) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
PubChem CID25055574
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC NameN-[3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
SMILESCOc1ccc(NC(=O)Cc2cccc(NC(=O)c3ccc4c(c3)CNCC4)c2)cc1OC
InChIInChI=1S/C26H27N3O4/c1-32-23-9-8-22(15-24(23)33-2)28-25(30)13-17-4-3-5-21(12-17)29-26(31)19-7-6-18-10-11-27-16-20(18)14-19/h3-9,12,14-15,27H,10-11,13,16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyGTUXSPVFKGIBAM-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide with MolForge

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Related Compounds

N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 25055579
N-(4-methoxy-3-methylphenyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998750
N-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)acetamide
CID 9497409
2-(3-methoxyphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609283
methyl 1-[3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)phenyl]cyclobutane-1-carboxylate
CID 155957258
N-(3,4-dimethoxyphenyl)-3-(methylsulfonylmethyl)benzamide
CID 27667578
3-bromo-4-methoxy-N-[4-[(2-phenylacetyl)amino]phenyl]benzamide
CID 2236980
3,4-dimethoxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide
CID 90524781
3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4858287
N-[3-(diethylaminomethyl)phenyl]-3,4-dimethoxybenzamide
CID 43073865
3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid
CID 66655726
3-fluoro-N-[5-[[2-(3-fluorophenyl)acetyl]amino]-2-methoxyphenyl]benzamide
CID 55725735

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
The IUPAC name of N-[3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide (CID 25055574) is N-[3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide.
What is the SMILES notation for N-[3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
The canonical SMILES for N-[3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide is COc1ccc(NC(=O)Cc2cccc(NC(=O)c3ccc4c(c3)CNCC4)c2)cc1OC.
What is the InChIKey of N-[3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
The InChIKey is GTUXSPVFKGIBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-32-23-9-8-22(15-24(23)33-2)28-25(30)13-17-4-3-5-21(12-17)29-26(31)19-7-6-18-10-11-27-16-20(18)14-19/h3-9,12,14-15,27H,10-11,13,16H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of N-[3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
N-[3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide is sourced from PubChem (CID 25055574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).