3-[2-[3-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal

C25H31N5O — CID 87520977

IUPAC3-[2-[3-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1c[nH]c2ncc(-c3cccc(N4CCC5(CCNCC5)C4)c3)nc12
InChIInChI=1S/C25H31N5O/c1-24(2,17-31)13-19-14-27-23-22(19)29-21(15-28-23)18-4-3-5-20(12-18)30-11-8-25(16-30)6-9-26-10-7-25/h3-5,12,14-15,17,26H,6-11,13,16H2,1-2H3,(H,27,28)
InChIKeyLXGKFJJYBNFOFA-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.97
Rot. Bonds5

About 3-[2-[3-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal

3-[2-[3-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal (PubChem CID 87520977) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 3-[2-[3-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[2-[3-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
PubChem CID87520977
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name3-[2-[3-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1c[nH]c2ncc(-c3cccc(N4CCC5(CCNCC5)C4)c3)nc12
InChIInChI=1S/C25H31N5O/c1-24(2,17-31)13-19-14-27-23-22(19)29-21(15-28-23)18-4-3-5-20(12-18)30-11-8-25(16-30)6-9-26-10-7-25/h3-5,12,14-15,17,26H,6-11,13,16H2,1-2H3,(H,27,28)
InChIKeyLXGKFJJYBNFOFA-UHFFFAOYSA-N
XLogP3.97
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The IUPAC name of 3-[2-[3-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal (CID 87520977) is 3-[2-[3-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[2-[3-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The canonical SMILES for 3-[2-[3-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal is CC(C)(C=O)Cc1c[nH]c2ncc(-c3cccc(N4CCC5(CCNCC5)C4)c3)nc12.
What is the InChIKey of 3-[2-[3-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The InChIKey is LXGKFJJYBNFOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-24(2,17-31)13-19-14-27-23-22(19)29-21(15-28-23)18-4-3-5-20(12-18)30-11-8-25(16-30)6-9-26-10-7-25/h3-5,12,14-15,17,26H,6-11,13,16H2,1-2H3,(H,27,28).
What are the key properties of 3-[2-[3-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
3-[2-[3-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal has a molecular weight of 417.56 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal is sourced from PubChem (CID 87520977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).