3-methoxy-1-[4-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)piperidin-1-yl]propan-1-one

C16H22N4O2 — CID 92563302

IUPAC3-methoxy-1-[4-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)piperidin-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCC(c2cc3ncc(C)nc3[nH]2)CC1
InChIInChI=1S/C16H22N4O2/c1-11-10-17-14-9-13(19-16(14)18-11)12-3-6-20(7-4-12)15(21)5-8-22-2/h9-10,12H,3-8H2,1-2H3,(H,18,19)
InChIKeyRRLHTYMGLTUSRV-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.01
Rot. Bonds4

About 3-methoxy-1-[4-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)piperidin-1-yl]propan-1-one

3-methoxy-1-[4-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)piperidin-1-yl]propan-1-one (PubChem CID 92563302) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-methoxy-1-[4-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[4-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)piperidin-1-yl]propan-1-one
PubChem CID92563302
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name3-methoxy-1-[4-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)piperidin-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCC(c2cc3ncc(C)nc3[nH]2)CC1
InChIInChI=1S/C16H22N4O2/c1-11-10-17-14-9-13(19-16(14)18-11)12-3-6-20(7-4-12)15(21)5-8-22-2/h9-10,12H,3-8H2,1-2H3,(H,18,19)
InChIKeyRRLHTYMGLTUSRV-UHFFFAOYSA-N
XLogP2.01
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[4-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-methoxy-1-[4-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)piperidin-1-yl]propan-1-one (CID 92563302) is 3-methoxy-1-[4-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[4-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[4-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)piperidin-1-yl]propan-1-one is COCCC(=O)N1CCC(c2cc3ncc(C)nc3[nH]2)CC1.
What is the InChIKey of 3-methoxy-1-[4-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)piperidin-1-yl]propan-1-one?
The InChIKey is RRLHTYMGLTUSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-11-10-17-14-9-13(19-16(14)18-11)12-3-6-20(7-4-12)15(21)5-8-22-2/h9-10,12H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 3-methoxy-1-[4-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)piperidin-1-yl]propan-1-one?
3-methoxy-1-[4-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)piperidin-1-yl]propan-1-one has a molecular weight of 302.38 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[4-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 92563302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).