2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

C46H56N8O2 — CID 158117176

IUPAC2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(CN4CCCCC4)c3)nc12.CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(CN4CCCCC4)c3)nc12
InChIInChI=1S/2C23H28N4O/c2*1-23(2,3)21(28)18-13-24-22-20(18)26-19(14-25-22)17-9-7-8-16(12-17)15-27-10-5-4-6-11-27/h2*7-9,12-14H,4-6,10-11,15H2,1-3H3,(H,24,25)
InChIKeyFRDQKXHOHHOSQN-UHFFFAOYSA-N
MW753.01 g/mol
LogP9.68
Rot. Bonds8

About 2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (PubChem CID 158117176) has the molecular formula C46H56N8O2 and a molecular weight of 753.01 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
PubChem CID158117176
Molecular FormulaC46H56N8O2
Molecular Weight753.01 g/mol
Exact Mass752.45
IUPAC Name2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(CN4CCCCC4)c3)nc12.CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(CN4CCCCC4)c3)nc12
InChIInChI=1S/2C23H28N4O/c2*1-23(2,3)21(28)18-13-24-22-20(18)26-19(14-25-22)17-9-7-8-16(12-17)15-27-10-5-4-6-11-27/h2*7-9,12-14H,4-6,10-11,15H2,1-3H3,(H,24,25)
InChIKeyFRDQKXHOHHOSQN-UHFFFAOYSA-N
XLogP9.68
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.01
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2,2-dimethyl-1-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 59540774
2,2-dimethyl-1-[2-[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 143853823
3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile
CID 59541044
1-[2-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540836
2,2-dimethyl-3-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanal
CID 87521159
3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile
CID 67369907
1-[2-(3-hydroxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540675
N-[1-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]-2-iodopyrrolidin-3-yl]methanesulfonamide
CID 68627343
1-[2-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-iodo-2,2-dimethylpropan-1-one
CID 67371362
1-[2-[3-[(hexan-3-ylamino)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 67347177
4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzoic acid
CID 59541073
1-[2-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540904

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (CID 158117176) is 2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(CN4CCCCC4)c3)nc12.CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(CN4CCCCC4)c3)nc12.
What is the InChIKey of 2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The InChIKey is FRDQKXHOHHOSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H28N4O/c2*1-23(2,3)21(28)18-13-24-22-20(18)26-19(14-25-22)17-9-7-8-16(12-17)15-27-10-5-4-6-11-27/h2*7-9,12-14H,4-6,10-11,15H2,1-3H3,(H,24,25).
What are the key properties of 2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one has a molecular weight of 753.01 g/mol, XLogP of 9.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 158117176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).