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

C21H23N5O3 — CID 29343456

IUPACN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide
SMILESCn1cccc1[C@@H](CNC(=O)C(=O)Nc1ccon1)N1CCc2ccccc2C1
InChIInChI=1S/C21H23N5O3/c1-25-10-4-7-17(25)18(26-11-8-15-5-2-3-6-16(15)14-26)13-22-20(27)21(28)23-19-9-12-29-24-19/h2-7,9-10,12,18H,8,11,13-14H2,1H3,(H,22,27)(H,23,24,28)/t18-/m1/s1
InChIKeyJEQFRGKOECOMSR-GOSISDBHSA-N
MW393.45 g/mol
LogP1.87
Rot. Bonds5

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

N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide (PubChem CID 29343456) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide
PubChem CID29343456
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC NameN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide
SMILESCn1cccc1[C@@H](CNC(=O)C(=O)Nc1ccon1)N1CCc2ccccc2C1
InChIInChI=1S/C21H23N5O3/c1-25-10-4-7-17(25)18(26-11-8-15-5-2-3-6-16(15)14-26)13-22-20(27)21(28)23-19-9-12-29-24-19/h2-7,9-10,12,18H,8,11,13-14H2,1H3,(H,22,27)(H,23,24,28)/t18-/m1/s1
InChIKeyJEQFRGKOECOMSR-GOSISDBHSA-N
XLogP1.87
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 29343623
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,6-dimethoxybenzamide
CID 29340799
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 29341074
N'-(5-methyl-1,2-oxazol-3-yl)-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]oxamide
CID 29343723
N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-N'-(1,2-oxazol-3-yl)oxamide
CID 30576277
N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide
CID 30577732
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 18577632
N'-(4-methylphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 29344036
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide
CID 7525831
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide
CID 7525833
N-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide
CID 40890372

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide?
The IUPAC name of 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) is N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide.
What is the SMILES notation for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide?
The canonical SMILES for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide is Cn1cccc1[C@@H](CNC(=O)C(=O)Nc1ccon1)N1CCc2ccccc2C1.
What is the InChIKey of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide?
The InChIKey is JEQFRGKOECOMSR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-25-10-4-7-17(25)18(26-11-8-15-5-2-3-6-16(15)14-26)13-22-20(27)21(28)23-19-9-12-29-24-19/h2-7,9-10,12,18H,8,11,13-14H2,1H3,(H,22,27)(H,23,24,28)/t18-/m1/s1.
What are the key properties of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide?
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide has a molecular weight of 393.45 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide is sourced from PubChem (CID 29343456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).