N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-2-methoxybenzamide

C27H28N2O6 — CID 30045895

IUPACN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-2-methoxybenzamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)COc1ccc(NC(=O)c3ccccc3OC)cc1)CC2
InChIInChI=1S/C27H28N2O6/c1-32-23-7-5-4-6-22(23)27(31)28-20-8-10-21(11-9-20)35-17-26(30)29-13-12-18-14-24(33-2)25(34-3)15-19(18)16-29/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,28,31)
InChIKeyGTGLWJRBZWHOAQ-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.93
Rot. Bonds8

About N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-2-methoxybenzamide

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-2-methoxybenzamide (PubChem CID 30045895) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-2-methoxybenzamide
PubChem CID30045895
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-2-methoxybenzamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)COc1ccc(NC(=O)c3ccccc3OC)cc1)CC2
InChIInChI=1S/C27H28N2O6/c1-32-23-7-5-4-6-22(23)27(31)28-20-8-10-21(11-9-20)35-17-26(30)29-13-12-18-14-24(33-2)25(34-3)15-19(18)16-29/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,28,31)
InChIKeyGTGLWJRBZWHOAQ-UHFFFAOYSA-N
XLogP3.93
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 24605928
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-naphthalen-2-yloxyethanone
CID 24682063
2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506404
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide
CID 108951390
N-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]-2-methoxybenzamide
CID 9320436
2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8817464
2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 9229503
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 18687364
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 38447933
2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16942951
2-methoxy-N-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]benzamide
CID 18224632
N-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-methoxybenzamide
CID 18227530

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-2-methoxybenzamide?
The IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-2-methoxybenzamide (CID 30045895) is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-2-methoxybenzamide.
What is the SMILES notation for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-2-methoxybenzamide?
The canonical SMILES for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-2-methoxybenzamide is COc1cc2c(cc1OC)CN(C(=O)COc1ccc(NC(=O)c3ccccc3OC)cc1)CC2.
What is the InChIKey of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-2-methoxybenzamide?
The InChIKey is GTGLWJRBZWHOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-32-23-7-5-4-6-22(23)27(31)28-20-8-10-21(11-9-20)35-17-26(30)29-13-12-18-14-24(33-2)25(34-3)15-19(18)16-29/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,28,31).
What are the key properties of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-2-methoxybenzamide?
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-2-methoxybenzamide has a molecular weight of 476.53 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-2-methoxybenzamide is sourced from PubChem (CID 30045895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).