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

C22H25N5O3 — CID 29343422

IUPACN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
SMILESCc1cc(NC(=O)C(=O)NC[C@@H](c2cccn2C)N2CCc3ccccc3C2)no1
InChIInChI=1S/C22H25N5O3/c1-15-12-20(25-30-15)24-22(29)21(28)23-13-19(18-8-5-10-26(18)2)27-11-9-16-6-3-4-7-17(16)14-27/h3-8,10,12,19H,9,11,13-14H2,1-2H3,(H,23,28)(H,24,25,29)/t19-/m0/s1
InChIKeyXQYVCRQTKDWIHX-IBGZPJMESA-N
MW407.47 g/mol
LogP2.18
Rot. Bonds5

About 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

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 (PubChem CID 29343422) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
PubChem CID29343422
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
SMILESCc1cc(NC(=O)C(=O)NC[C@@H](c2cccn2C)N2CCc3ccccc3C2)no1
InChIInChI=1S/C22H25N5O3/c1-15-12-20(25-30-15)24-22(29)21(28)23-13-19(18-8-5-10-26(18)2)27-11-9-16-6-3-4-7-17(16)14-27/h3-8,10,12,19H,9,11,13-14H2,1-2H3,(H,23,28)(H,24,25,29)/t19-/m0/s1
InChIKeyXQYVCRQTKDWIHX-IBGZPJMESA-N
XLogP2.18
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.18
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-[(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'-(5-methyl-1,2-oxazol-3-yl)-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]oxamide
CID 29343723
N'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 29343623
N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 51640949
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-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 30605445
N'-(4-methylphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 29344036
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,5-difluorobenzenesulfonamide
CID 29342233
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide
CID 7525833
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide
CID 7525831
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 29342391

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(NC(=O)C(=O)NC[C@@H](c2cccn2C)N2CCc3ccccc3C2)no1.
What is the InChIKey of 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?
The InChIKey is XQYVCRQTKDWIHX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N5O3/c1-15-12-20(25-30-15)24-22(29)21(28)23-13-19(18-8-5-10-26(18)2)27-11-9-16-6-3-4-7-17(16)14-27/h3-8,10,12,19H,9,11,13-14H2,1-2H3,(H,23,28)(H,24,25,29)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 407.47 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 29343422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).