methyl N-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)carbamate

C21H26ClN3O3 — CID 42812978

IUPACmethyl N-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)carbamate
SMILESCOC(=O)N(CC(=O)N1CCn2cccc2C1c1cccc(Cl)c1)CC(C)C
InChIInChI=1S/C21H26ClN3O3/c1-15(2)13-24(21(27)28-3)14-19(26)25-11-10-23-9-5-8-18(23)20(25)16-6-4-7-17(22)12-16/h4-9,12,15,20H,10-11,13-14H2,1-3H3
InChIKeyXITMRRMPXGEXOD-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.80
Rot. Bonds5

About methyl N-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)carbamate

methyl N-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)carbamate (PubChem CID 42812978) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is methyl N-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Namemethyl N-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)carbamate
PubChem CID42812978
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Namemethyl N-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)carbamate
SMILESCOC(=O)N(CC(=O)N1CCn2cccc2C1c1cccc(Cl)c1)CC(C)C
InChIInChI=1S/C21H26ClN3O3/c1-15(2)13-24(21(27)28-3)14-19(26)25-11-10-23-9-5-8-18(23)20(25)16-6-4-7-17(22)12-16/h4-9,12,15,20H,10-11,13-14H2,1-3H3
InChIKeyXITMRRMPXGEXOD-UHFFFAOYSA-N
XLogP3.80
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-(2-methylpropyl)-N-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]carbamate
CID 42813711
3-tert-butyl-1-[2-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methylpropyl)urea
CID 93304920
4-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-oxo-N-propan-2-ylbutanamide
CID 46136058
1-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(propan-2-ylamino)ethanone
CID 42782369
1-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-cyclopropyl-3,3-dimethylurea
CID 42812982
3-chloro-N-ethyl-N-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]benzamide
CID 42797998
3-chloro-N-[2-[(1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 92946730
2-chloro-N-[2-[1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 42814012
1-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)-1-propylurea
CID 4126766
N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-methyl-N-propylpropanamide
CID 3343131
3-methyl-N-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-N-propylbutanamide
CID 42788172
[(1S)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-methylphenyl)methanone
CID 93115137

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)carbamate?
The IUPAC name of methyl N-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)carbamate (CID 42812978) is methyl N-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)carbamate.
What is the SMILES notation for methyl N-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)carbamate?
The canonical SMILES for methyl N-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)carbamate is COC(=O)N(CC(=O)N1CCn2cccc2C1c1cccc(Cl)c1)CC(C)C.
What is the InChIKey of methyl N-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)carbamate?
The InChIKey is XITMRRMPXGEXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-15(2)13-24(21(27)28-3)14-19(26)25-11-10-23-9-5-8-18(23)20(25)16-6-4-7-17(22)12-16/h4-9,12,15,20H,10-11,13-14H2,1-3H3.
What are the key properties of methyl N-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)carbamate?
methyl N-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)carbamate has a molecular weight of 403.91 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 42812978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).