N-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C20H22Cl2N2O3 — CID 7680881

IUPACN-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCOc1cc2c(cc1OC)[C@H](C)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C20H22Cl2N2O3/c1-12-15-10-19(27-3)18(26-2)8-13(15)6-7-24(12)11-20(25)23-14-4-5-16(21)17(22)9-14/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,23,25)/t12-/m0/s1
InChIKeyIHDHYXCRCHQEJB-LBPRGKRZSA-N
MW409.31 g/mol
LogP4.57
Rot. Bonds5

About N-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 7680881) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID7680881
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC NameN-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCOc1cc2c(cc1OC)[C@H](C)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C20H22Cl2N2O3/c1-12-15-10-19(27-3)18(26-2)8-13(15)6-7-24(12)11-20(25)23-14-4-5-16(21)17(22)9-14/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,23,25)/t12-/m0/s1
InChIKeyIHDHYXCRCHQEJB-LBPRGKRZSA-N
XLogP4.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 92711492
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 3130309
N-(3-chloro-4-methylphenyl)-2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 171691578
N-(3,4-dichlorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 2697918
2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide
CID 25485345
2-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
CID 26338876
1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 174576504
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2545808
methyl 4-[[2-[(3,4-dichlorophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 3488452
N-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 46615040
6,7-dimethoxy-1-methyl-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline
CID 3100797

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 7680881) is N-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is COc1cc2c(cc1OC)[C@H](C)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)CC2.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is IHDHYXCRCHQEJB-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3/c1-12-15-10-19(27-3)18(26-2)8-13(15)6-7-24(12)11-20(25)23-14-4-5-16(21)17(22)9-14/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,23,25)/t12-/m0/s1.
What are the key properties of N-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 409.31 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 7680881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).