1-[2-[3-(3-hydroxypropyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

C40H46N6O4 — CID 67373464

IUPAC1-[2-[3-(3-hydroxypropyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(CCCO)c3)nc12.CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(CCCO)c3)nc12
InChIInChI=1S/2C20H23N3O2/c2*1-20(2,3)18(25)15-11-21-19-17(15)23-16(12-22-19)14-8-4-6-13(10-14)7-5-9-24/h2*4,6,8,10-12,24H,5,7,9H2,1-3H3,(H,21,22)
InChIKeyQSPMEWASEHRISZ-UHFFFAOYSA-N
MW674.85 g/mol
LogP7.56
Rot. Bonds10

About 1-[2-[3-(3-hydroxypropyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

1-[2-[3-(3-hydroxypropyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 67373464) has the molecular formula C40H46N6O4 and a molecular weight of 674.85 g/mol. Its IUPAC name is 1-[2-[3-(3-hydroxypropyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-[3-(3-hydroxypropyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID67373464
Molecular FormulaC40H46N6O4
Molecular Weight674.85 g/mol
Exact Mass674.36
IUPAC Name1-[2-[3-(3-hydroxypropyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(CCCO)c3)nc12.CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(CCCO)c3)nc12
InChIInChI=1S/2C20H23N3O2/c2*1-20(2,3)18(25)15-11-21-19-17(15)23-16(12-22-19)14-8-4-6-13(10-14)7-5-9-24/h2*4,6,8,10-12,24H,5,7,9H2,1-3H3,(H,21,22)
InChIKeyQSPMEWASEHRISZ-UHFFFAOYSA-N
XLogP7.56
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.85
LogP ≤ 57.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3-hydroxypropyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-[3-(3-hydroxypropyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 67373464) is 1-[2-[3-(3-hydroxypropyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-[3-(3-hydroxypropyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-[3-(3-hydroxypropyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(CCCO)c3)nc12.CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(CCCO)c3)nc12.
What is the InChIKey of 1-[2-[3-(3-hydroxypropyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is QSPMEWASEHRISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H23N3O2/c2*1-20(2,3)18(25)15-11-21-19-17(15)23-16(12-22-19)14-8-4-6-13(10-14)7-5-9-24/h2*4,6,8,10-12,24H,5,7,9H2,1-3H3,(H,21,22).
What are the key properties of 1-[2-[3-(3-hydroxypropyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
1-[2-[3-(3-hydroxypropyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 674.85 g/mol, XLogP of 7.56, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3-hydroxypropyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 67373464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).