(1-methylcyclohexyl)-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

C24H28N4O — CID 59540689

IUPAC(1-methylcyclohexyl)-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCC1(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCCC5)c4)nc23)CCCCC1
InChIInChI=1S/C24H28N4O/c1-24(10-3-2-4-11-24)22(29)19-15-25-23-21(19)27-20(16-26-23)17-8-7-9-18(14-17)28-12-5-6-13-28/h7-9,14-16H,2-6,10-13H2,1H3,(H,25,26)
InChIKeyDUWCDDBCAXVYKF-UHFFFAOYSA-N
MW388.52 g/mol
LogP5.38
Rot. Bonds4

About (1-methylcyclohexyl)-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

(1-methylcyclohexyl)-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (PubChem CID 59540689) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is (1-methylcyclohexyl)-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(1-methylcyclohexyl)-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
PubChem CID59540689
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name(1-methylcyclohexyl)-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCC1(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCCC5)c4)nc23)CCCCC1
InChIInChI=1S/C24H28N4O/c1-24(10-3-2-4-11-24)22(29)19-15-25-23-21(19)27-20(16-26-23)17-8-7-9-18(14-17)28-12-5-6-13-28/h7-9,14-16H,2-6,10-13H2,1H3,(H,25,26)
InChIKeyDUWCDDBCAXVYKF-UHFFFAOYSA-N
XLogP5.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl)-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The IUPAC name of (1-methylcyclohexyl)-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (CID 59540689) is (1-methylcyclohexyl)-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.
What is the SMILES notation for (1-methylcyclohexyl)-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The canonical SMILES for (1-methylcyclohexyl)-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is CC1(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCCC5)c4)nc23)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl)-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The InChIKey is DUWCDDBCAXVYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-24(10-3-2-4-11-24)22(29)19-15-25-23-21(19)27-20(16-26-23)17-8-7-9-18(14-17)28-12-5-6-13-28/h7-9,14-16H,2-6,10-13H2,1H3,(H,25,26).
What are the key properties of (1-methylcyclohexyl)-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
(1-methylcyclohexyl)-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone has a molecular weight of 388.52 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl)-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is sourced from PubChem (CID 59540689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).