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

C27H28Cl2N2O5 — CID 3772024

IUPACN-(2,4-dichlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C27H28Cl2N2O5/c1-33-23-8-5-16(12-24(23)34-2)11-22-19-15-26(36-4)25(35-3)13-17(19)9-10-31(22)27(32)30-21-7-6-18(28)14-20(21)29/h5-8,12-15,22H,9-11H2,1-4H3,(H,30,32)
InChIKeySKVASQDWEQRKAR-UHFFFAOYSA-N
MW531.44 g/mol
LogP6.40
Rot. Bonds7

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

N-(2,4-dichlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 3772024) has the molecular formula C27H28Cl2N2O5 and a molecular weight of 531.44 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID3772024
Molecular FormulaC27H28Cl2N2O5
Molecular Weight531.44 g/mol
Exact Mass530.14
IUPAC NameN-(2,4-dichlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C27H28Cl2N2O5/c1-33-23-8-5-16(12-24(23)34-2)11-22-19-15-26(36-4)25(35-3)13-17(19)9-10-31(22)27(32)30-21-7-6-18(28)14-20(21)29/h5-8,12-15,22H,9-11H2,1-4H3,(H,30,32)
InChIKeySKVASQDWEQRKAR-UHFFFAOYSA-N
XLogP6.40
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.44
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20787846
(1R)-N-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791551
N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 5093480
2-[(1S)-2-[(2,5-dichlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 92711299
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791544
(3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41145102
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
2-[2-[(5-chloro-2-methylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347037
methyl 2-[(1R)-2-[(4-chlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9166517
methyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46346932
methyl 2-[2-(2,5-dichlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330260
2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347001

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(2,4-dichlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 3772024) is N-(2,4-dichlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(=O)Nc2ccc(Cl)cc2Cl)cc1OC.
What is the InChIKey of N-(2,4-dichlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is SKVASQDWEQRKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O5/c1-33-23-8-5-16(12-24(23)34-2)11-22-19-15-26(36-4)25(35-3)13-17(19)9-10-31(22)27(32)30-21-7-6-18(28)14-20(21)29/h5-8,12-15,22H,9-11H2,1-4H3,(H,30,32).
What are the key properties of N-(2,4-dichlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(2,4-dichlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 531.44 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 3772024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).