1-(3,5-dichlorophenyl)-6,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C26H26Cl2N2O4 — CID 59996001

IUPAC1-(3,5-dichlorophenyl)-6,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCc3cc(OC)cc(OC)c3C2c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C26H26Cl2N2O4/c1-32-21-6-4-16(5-7-21)15-29-26(31)30-9-8-17-12-22(33-2)14-23(34-3)24(17)25(30)18-10-19(27)13-20(28)11-18/h4-7,10-14,25H,8-9,15H2,1-3H3,(H,29,31)
InChIKeyIKCMCMULONEDND-UHFFFAOYSA-N
MW501.41 g/mol
LogP5.88
Rot. Bonds6

About 1-(3,5-dichlorophenyl)-6,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

1-(3,5-dichlorophenyl)-6,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 59996001) has the molecular formula C26H26Cl2N2O4 and a molecular weight of 501.41 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-6,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-6,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID59996001
Molecular FormulaC26H26Cl2N2O4
Molecular Weight501.41 g/mol
Exact Mass500.13
IUPAC Name1-(3,5-dichlorophenyl)-6,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCc3cc(OC)cc(OC)c3C2c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C26H26Cl2N2O4/c1-32-21-6-4-16(5-7-21)15-29-26(31)30-9-8-17-12-22(33-2)14-23(34-3)24(17)25(30)18-10-19(27)13-20(28)11-18/h4-7,10-14,25H,8-9,15H2,1-3H3,(H,29,31)
InChIKeyIKCMCMULONEDND-UHFFFAOYSA-N
XLogP5.88
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,5-dichlorophenyl)-6,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

methyl 3-[[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 59995925
[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 59995955
N-[(3-chlorophenyl)methyl]-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110312286
(2R)-1-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922749
(2S)-1-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 28509945
N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)sulfonylazetidine-1-carboxamide
CID 90593590
(1R)-N-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 906733
(2S)-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 111427679
4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82901955
(1S)-N-[(3-methoxyphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 168865360
(1S)-1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92769959
(2S)-1-N-[(6-methoxynaphthalen-2-yl)methyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 97209324

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-6,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 1-(3,5-dichlorophenyl)-6,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 59996001) is 1-(3,5-dichlorophenyl)-6,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-6,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 1-(3,5-dichlorophenyl)-6,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ccc(CNC(=O)N2CCc3cc(OC)cc(OC)c3C2c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-6,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is IKCMCMULONEDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O4/c1-32-21-6-4-16(5-7-21)15-29-26(31)30-9-8-17-12-22(33-2)14-23(34-3)24(17)25(30)18-10-19(27)13-20(28)11-18/h4-7,10-14,25H,8-9,15H2,1-3H3,(H,29,31).
What are the key properties of 1-(3,5-dichlorophenyl)-6,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
1-(3,5-dichlorophenyl)-6,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 501.41 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-6,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 59996001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).