N-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-4-oxobutan-2-yl]-N-(2-methoxyphenyl)formamide

C21H23ClN2O4 — CID 134349810

IUPACN-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-4-oxobutan-2-yl]-N-(2-methoxyphenyl)formamide
SMILESCOc1ccccc1N(C=O)C(C)C(O)C(=O)N1CCc2ccc(Cl)cc2C1
InChIInChI=1S/C21H23ClN2O4/c1-14(24(13-25)18-5-3-4-6-19(18)28-2)20(26)21(27)23-10-9-15-7-8-17(22)11-16(15)12-23/h3-8,11,13-14,20,26H,9-10,12H2,1-2H3
InChIKeyYBPIPINQZIQXDL-UHFFFAOYSA-N
MW402.88 g/mol
LogP2.65
Rot. Bonds6

About N-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-4-oxobutan-2-yl]-N-(2-methoxyphenyl)formamide

N-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-4-oxobutan-2-yl]-N-(2-methoxyphenyl)formamide (PubChem CID 134349810) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is N-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-4-oxobutan-2-yl]-N-(2-methoxyphenyl)formamide.

Molecular Properties

Compound NameN-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-4-oxobutan-2-yl]-N-(2-methoxyphenyl)formamide
PubChem CID134349810
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC NameN-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-4-oxobutan-2-yl]-N-(2-methoxyphenyl)formamide
SMILESCOc1ccccc1N(C=O)C(C)C(O)C(=O)N1CCc2ccc(Cl)cc2C1
InChIInChI=1S/C21H23ClN2O4/c1-14(24(13-25)18-5-3-4-6-19(18)28-2)20(26)21(27)23-10-9-15-7-8-17(22)11-16(15)12-23/h3-8,11,13-14,20,26H,9-10,12H2,1-2H3
InChIKeyYBPIPINQZIQXDL-UHFFFAOYSA-N
XLogP2.65
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide
CID 8991549
N-(5-chloro-2-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide
CID 1138015
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 40746157
2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 46561528
2-(2-chlorophenyl)sulfanyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 55525651
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one
CID 110298798
2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid
CID 20848097
1-[7-(1-hydroxy-2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 82175648
2-(3-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 4196050
2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 26512469
2-(2-chlorophenoxy)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16943182
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-2-pyrrol-1-ylpentan-1-one
CID 162997289

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-4-oxobutan-2-yl]-N-(2-methoxyphenyl)formamide?
The IUPAC name of N-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-4-oxobutan-2-yl]-N-(2-methoxyphenyl)formamide (CID 134349810) is N-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-4-oxobutan-2-yl]-N-(2-methoxyphenyl)formamide.
What is the SMILES notation for N-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-4-oxobutan-2-yl]-N-(2-methoxyphenyl)formamide?
The canonical SMILES for N-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-4-oxobutan-2-yl]-N-(2-methoxyphenyl)formamide is COc1ccccc1N(C=O)C(C)C(O)C(=O)N1CCc2ccc(Cl)cc2C1.
What is the InChIKey of N-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-4-oxobutan-2-yl]-N-(2-methoxyphenyl)formamide?
The InChIKey is YBPIPINQZIQXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-14(24(13-25)18-5-3-4-6-19(18)28-2)20(26)21(27)23-10-9-15-7-8-17(22)11-16(15)12-23/h3-8,11,13-14,20,26H,9-10,12H2,1-2H3.
What are the key properties of N-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-4-oxobutan-2-yl]-N-(2-methoxyphenyl)formamide?
N-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-4-oxobutan-2-yl]-N-(2-methoxyphenyl)formamide has a molecular weight of 402.88 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-4-oxobutan-2-yl]-N-(2-methoxyphenyl)formamide is sourced from PubChem (CID 134349810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).