4-bromo-N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide

C26H28BrN3O3 — CID 3505089

IUPAC4-bromo-N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCOc1cccc(C2c3cccn3CCN2C(=O)CN(C(=O)c2ccc(Br)cc2)C(C)C)c1
InChIInChI=1S/C26H28BrN3O3/c1-18(2)30(26(32)19-9-11-21(27)12-10-19)17-24(31)29-15-14-28-13-5-8-23(28)25(29)20-6-4-7-22(16-20)33-3/h4-13,16,18,25H,14-15,17H2,1-3H3
InChIKeyYCIMYANBIGLQFJ-UHFFFAOYSA-N
MW510.43 g/mol
LogP4.74
Rot. Bonds6

About 4-bromo-N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide

4-bromo-N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 3505089) has the molecular formula C26H28BrN3O3 and a molecular weight of 510.43 g/mol. Its IUPAC name is 4-bromo-N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
PubChem CID3505089
Molecular FormulaC26H28BrN3O3
Molecular Weight510.43 g/mol
Exact Mass509.13
IUPAC Name4-bromo-N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCOc1cccc(C2c3cccn3CCN2C(=O)CN(C(=O)c2ccc(Br)cc2)C(C)C)c1
InChIInChI=1S/C26H28BrN3O3/c1-18(2)30(26(32)19-9-11-21(27)12-10-19)17-24(31)29-15-14-28-13-5-8-23(28)25(29)20-6-4-7-22(16-20)33-3/h4-13,16,18,25H,14-15,17H2,1-3H3
InChIKeyYCIMYANBIGLQFJ-UHFFFAOYSA-N
XLogP4.74
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide
CID 4637987
N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide
CID 5156161
3-methoxy-N-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-ylbenzamide
CID 42788181
3-fluoro-N-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-ylbenzamide
CID 3659813
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
3-naphthalen-1-yl-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea
CID 5058022
1-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]nonan-1-one
CID 4057626
3-(3-chloro-4-methylphenyl)-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea
CID 4592038
N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-methoxy-N-propylbenzamide
CID 5099515
N-cyclopropyl-4-fluoro-N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide
CID 42798041
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
4-bromo-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42752023

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-bromo-N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 3505089) is 4-bromo-N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-bromo-N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-bromo-N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide is COc1cccc(C2c3cccn3CCN2C(=O)CN(C(=O)c2ccc(Br)cc2)C(C)C)c1.
What is the InChIKey of 4-bromo-N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The InChIKey is YCIMYANBIGLQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O3/c1-18(2)30(26(32)19-9-11-21(27)12-10-19)17-24(31)29-15-14-28-13-5-8-23(28)25(29)20-6-4-7-22(16-20)33-3/h4-13,16,18,25H,14-15,17H2,1-3H3.
What are the key properties of 4-bromo-N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
4-bromo-N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 510.43 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 3505089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).