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

C27H31N3O3 — CID 5156161

IUPACN-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide
SMILESCOc1cccc(C2c3cccn3CCN2C(=O)CN(C(=O)c2ccccc2C)C(C)C)c1
InChIInChI=1S/C27H31N3O3/c1-19(2)30(27(32)23-12-6-5-9-20(23)3)18-25(31)29-16-15-28-14-8-13-24(28)26(29)21-10-7-11-22(17-21)33-4/h5-14,17,19,26H,15-16,18H2,1-4H3
InChIKeyCCVJJWWTPOXVNU-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.29
Rot. Bonds6

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

N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide (PubChem CID 5156161) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide
PubChem CID5156161
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC NameN-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide
SMILESCOc1cccc(C2c3cccn3CCN2C(=O)CN(C(=O)c2ccccc2C)C(C)C)c1
InChIInChI=1S/C27H31N3O3/c1-19(2)30(27(32)23-12-6-5-9-20(23)3)18-25(31)29-16-15-28-14-8-13-24(28)26(29)21-10-7-11-22(17-21)33-4/h5-14,17,19,26H,15-16,18H2,1-4H3
InChIKeyCCVJJWWTPOXVNU-UHFFFAOYSA-N
XLogP4.29
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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-(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
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
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]-3-methoxy-N-propylbenzamide
CID 5099515
1-[2-[(1R)-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
CID 93115490
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
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 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) is N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide is COc1cccc(C2c3cccn3CCN2C(=O)CN(C(=O)c2ccccc2C)C(C)C)c1.
What is the InChIKey of N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide?
The InChIKey is CCVJJWWTPOXVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-19(2)30(27(32)23-12-6-5-9-20(23)3)18-25(31)29-16-15-28-14-8-13-24(28)26(29)21-10-7-11-22(17-21)33-4/h5-14,17,19,26H,15-16,18H2,1-4H3.
What are the key properties of N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide?
N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide has a molecular weight of 445.56 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 5156161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).