3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide

C22H27N3O4 — CID 108963674

IUPAC3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(C)(C)C(=O)NCc1ccncc1)CC2
InChIInChI=1S/C22H27N3O4/c1-22(2,20(26)24-13-15-5-8-23-9-6-15)21(27)25-10-7-16-11-18(28-3)19(29-4)12-17(16)14-25/h5-6,8-9,11-12H,7,10,13-14H2,1-4H3,(H,24,26)
InChIKeyJRBRNBHHROWCNY-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.33
Rot. Bonds6

About 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide

3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 108963674) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide
PubChem CID108963674
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(C)(C)C(=O)NCc1ccncc1)CC2
InChIInChI=1S/C22H27N3O4/c1-22(2,20(26)24-13-15-5-8-23-9-6-15)21(27)25-10-7-16-11-18(28-3)19(29-4)12-17(16)14-25/h5-6,8-9,11-12H,7,10,13-14H2,1-4H3,(H,24,26)
InChIKeyJRBRNBHHROWCNY-UHFFFAOYSA-N
XLogP2.33
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2,2-dimethyl-3-oxopropanamide
CID 108959684
2,2-dimethyl-3-morpholin-4-yl-3-oxo-N-(pyridin-4-ylmethyl)propanamide
CID 108959832
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 35689824
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62834668
2,2-dimethyl-3-oxo-3-(4-phenylpiperazin-1-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 108963654
6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60580851
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963657
N-(2-methoxy-5-methylphenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963733
N-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 108974778
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide
CID 108965938

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide (CID 108963674) is 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide is COc1cc2c(cc1OC)CN(C(=O)C(C)(C)C(=O)NCc1ccncc1)CC2.
What is the InChIKey of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is JRBRNBHHROWCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-22(2,20(26)24-13-15-5-8-23-9-6-15)21(27)25-10-7-16-11-18(28-3)19(29-4)12-17(16)14-25/h5-6,8-9,11-12H,7,10,13-14H2,1-4H3,(H,24,26).
What are the key properties of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide?
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 397.48 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 108963674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).