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

C23H28N4O — CID 87521159

IUPAC2,2-dimethyl-3-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanal
SMILESCC(C)(C=O)Cc1c[nH]c2ncc(-c3cccc(CN4CCCCC4)c3)nc12
InChIInChI=1S/C23H28N4O/c1-23(2,16-28)12-19-13-24-22-21(19)26-20(14-25-22)18-8-6-7-17(11-18)15-27-9-4-3-5-10-27/h6-8,11,13-14,16H,3-5,9-10,12,15H2,1-2H3,(H,24,25)
InChIKeyZAYLNJQDNIYDQI-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.38
Rot. Bonds6

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

2,2-dimethyl-3-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanal (PubChem CID 87521159) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanal.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanal
PubChem CID87521159
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name2,2-dimethyl-3-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanal
SMILESCC(C)(C=O)Cc1c[nH]c2ncc(-c3cccc(CN4CCCCC4)c3)nc12
InChIInChI=1S/C23H28N4O/c1-23(2,16-28)12-19-13-24-22-21(19)26-20(14-25-22)18-8-6-7-17(11-18)15-27-9-4-3-5-10-27/h6-8,11,13-14,16H,3-5,9-10,12,15H2,1-2H3,(H,24,25)
InChIKeyZAYLNJQDNIYDQI-UHFFFAOYSA-N
XLogP4.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanal?
The IUPAC name of 2,2-dimethyl-3-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanal (CID 87521159) is 2,2-dimethyl-3-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanal.
What is the SMILES notation for 2,2-dimethyl-3-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanal?
The canonical SMILES for 2,2-dimethyl-3-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanal is CC(C)(C=O)Cc1c[nH]c2ncc(-c3cccc(CN4CCCCC4)c3)nc12.
What is the InChIKey of 2,2-dimethyl-3-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanal?
The InChIKey is ZAYLNJQDNIYDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-23(2,16-28)12-19-13-24-22-21(19)26-20(14-25-22)18-8-6-7-17(11-18)15-27-9-4-3-5-10-27/h6-8,11,13-14,16H,3-5,9-10,12,15H2,1-2H3,(H,24,25).
What are the key properties of 2,2-dimethyl-3-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanal?
2,2-dimethyl-3-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanal has a molecular weight of 376.50 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanal is sourced from PubChem (CID 87521159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).