N'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide

C24H25ClN4O2 — CID 29343623

IUPACN'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
SMILESCn1cccc1[C@@H](CNC(=O)C(=O)Nc1ccccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C24H25ClN4O2/c1-28-13-6-11-21(28)22(29-14-12-17-7-2-3-8-18(17)16-29)15-26-23(30)24(31)27-20-10-5-4-9-19(20)25/h2-11,13,22H,12,14-16H2,1H3,(H,26,30)(H,27,31)/t22-/m1/s1
InChIKeyYWJAODJAINDHBV-JOCHJYFZSA-N
MW436.94 g/mol
LogP3.53
Rot. Bonds5

About N'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide

N'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide (PubChem CID 29343623) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is N'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
PubChem CID29343623
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC NameN'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
SMILESCn1cccc1[C@@H](CNC(=O)C(=O)Nc1ccccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C24H25ClN4O2/c1-28-13-6-11-21(28)22(29-14-12-17-7-2-3-8-18(17)16-29)15-26-23(30)24(31)27-20-10-5-4-9-19(20)25/h2-11,13,22H,12,14-16H2,1H3,(H,26,30)(H,27,31)/t22-/m1/s1
InChIKeyYWJAODJAINDHBV-JOCHJYFZSA-N
XLogP3.53
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide
CID 29343456
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 29343422
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,6-dimethoxybenzamide
CID 29340799
N'-(3-chloro-2-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]oxamide
CID 26843509
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 29341074
N'-(2-chlorophenyl)-N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]oxamide
CID 18577798
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide
CID 43988657
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide
CID 26843475
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30718026
N-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 18577888
N-[(2-chlorophenyl)methyl]-N'-[(2R)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]oxamide
CID 29343916
N'-(4-methylphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 29344036

Frequently Asked Questions

What is the IUPAC name of N'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide?
The IUPAC name of N'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide (CID 29343623) is N'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide.
What is the SMILES notation for N'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide?
The canonical SMILES for N'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide is Cn1cccc1[C@@H](CNC(=O)C(=O)Nc1ccccc1Cl)N1CCc2ccccc2C1.
What is the InChIKey of N'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide?
The InChIKey is YWJAODJAINDHBV-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-28-13-6-11-21(28)22(29-14-12-17-7-2-3-8-18(17)16-29)15-26-23(30)24(31)27-20-10-5-4-9-19(20)25/h2-11,13,22H,12,14-16H2,1H3,(H,26,30)(H,27,31)/t22-/m1/s1.
What are the key properties of N'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide?
N'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide has a molecular weight of 436.94 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide is sourced from PubChem (CID 29343623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).