N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-oxazol-2-yl]benzamide

C22H21N3O5 — CID 52907888

IUPACN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-oxazol-2-yl]benzamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1coc(NC(=O)c3ccccc3)n1)CC2
InChIInChI=1S/C22H21N3O5/c1-28-18-10-15-8-9-25(12-16(15)11-19(18)29-2)21(27)17-13-30-22(23-17)24-20(26)14-6-4-3-5-7-14/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,23,24,26)
InChIKeyNUAPHANXZHEFEX-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.14
Rot. Bonds5

About N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-oxazol-2-yl]benzamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-oxazol-2-yl]benzamide (PubChem CID 52907888) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-oxazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-oxazol-2-yl]benzamide
PubChem CID52907888
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-oxazol-2-yl]benzamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1coc(NC(=O)c3ccccc3)n1)CC2
InChIInChI=1S/C22H21N3O5/c1-28-18-10-15-8-9-25(12-16(15)11-19(18)29-2)21(27)17-13-30-22(23-17)24-20(26)14-6-4-3-5-7-14/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,23,24,26)
InChIKeyNUAPHANXZHEFEX-UHFFFAOYSA-N
XLogP3.14
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 38447933
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
N-cyclopropyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxamide
CID 109093879
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyridazin-3-yl)methanone
CID 113200585
methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 55754615
N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 7096893
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-3-ylmethanone
CID 110855244
N-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]benzamide
CID 90515047
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylnaphthalen-2-yl)methanone
CID 175966427
[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]urea
CID 26284086

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-oxazol-2-yl]benzamide?
The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-oxazol-2-yl]benzamide (CID 52907888) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-oxazol-2-yl]benzamide.
What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-oxazol-2-yl]benzamide?
The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-oxazol-2-yl]benzamide is COc1cc2c(cc1OC)CN(C(=O)c1coc(NC(=O)c3ccccc3)n1)CC2.
What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-oxazol-2-yl]benzamide?
The InChIKey is NUAPHANXZHEFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-28-18-10-15-8-9-25(12-16(15)11-19(18)29-2)21(27)17-13-30-22(23-17)24-20(26)14-6-4-3-5-7-14/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,23,24,26).
What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-oxazol-2-yl]benzamide?
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-oxazol-2-yl]benzamide has a molecular weight of 407.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-oxazol-2-yl]benzamide is sourced from PubChem (CID 52907888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).