N-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C26H27ClN2O5 — CID 5070807

IUPACN-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H27ClN2O5/c1-31-20-8-10-21(11-9-20)34-16-23-22-15-25(33-3)24(32-2)14-17(22)12-13-29(23)26(30)28-19-6-4-18(27)5-7-19/h4-11,14-15,23H,12-13,16H2,1-3H3,(H,28,30)
InChIKeyZPFGKZQTUSFECS-UHFFFAOYSA-N
MW482.96 g/mol
LogP5.58
Rot. Bonds7

About N-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 5070807) has the molecular formula C26H27ClN2O5 and a molecular weight of 482.96 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID5070807
Molecular FormulaC26H27ClN2O5
Molecular Weight482.96 g/mol
Exact Mass482.16
IUPAC NameN-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H27ClN2O5/c1-31-20-8-10-21(11-9-20)34-16-23-22-15-25(33-3)24(32-2)14-17(22)12-13-29(23)26(30)28-19-6-4-18(27)5-7-19/h4-11,14-15,23H,12-13,16H2,1-3H3,(H,28,30)
InChIKeyZPFGKZQTUSFECS-UHFFFAOYSA-N
XLogP5.58
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.96
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 5106086
methyl 2-[(1R)-2-[(4-chlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9166517
(1R)-N-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791551
1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 23986717
6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3501904
(1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148378
[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone
CID 41048830
[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylphenyl)methanone
CID 5155772
(3,4-diethoxyphenyl)-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048835
N-(3,5-dimethylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3528730
(1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93151463
methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42895685

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 5070807) is N-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is ZPFGKZQTUSFECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5/c1-31-20-8-10-21(11-9-20)34-16-23-22-15-25(33-3)24(32-2)14-17(22)12-13-29(23)26(30)28-19-6-4-18(27)5-7-19/h4-11,14-15,23H,12-13,16H2,1-3H3,(H,28,30).
What are the key properties of N-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 482.96 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 5070807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).