3-[3-[3-cyclopropyl-4-[7-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propan-1-amine

C26H33N5O — CID 170778221

IUPAC3-[3-[3-cyclopropyl-4-[7-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propan-1-amine
SMILESNCCCC1CC(n2cc(-c3cnc4ccc(C5CCOCC5)cc4n3)c(C3CC3)n2)C1
InChIInChI=1S/C26H33N5O/c27-9-1-2-17-12-21(13-17)31-16-22(26(30-31)19-3-4-19)25-15-28-23-6-5-20(14-24(23)29-25)18-7-10-32-11-8-18/h5-6,14-19,21H,1-4,7-13,27H2
InChIKeyBVGUCTNDOCBLPF-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.95
Rot. Bonds7

About 3-[3-[3-cyclopropyl-4-[7-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propan-1-amine

3-[3-[3-cyclopropyl-4-[7-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propan-1-amine (PubChem CID 170778221) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is 3-[3-[3-cyclopropyl-4-[7-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[3-cyclopropyl-4-[7-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propan-1-amine
PubChem CID170778221
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Name3-[3-[3-cyclopropyl-4-[7-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propan-1-amine
SMILESNCCCC1CC(n2cc(-c3cnc4ccc(C5CCOCC5)cc4n3)c(C3CC3)n2)C1
InChIInChI=1S/C26H33N5O/c27-9-1-2-17-12-21(13-17)31-16-22(26(30-31)19-3-4-19)25-15-28-23-6-5-20(14-24(23)29-25)18-7-10-32-11-8-18/h5-6,14-19,21H,1-4,7-13,27H2
InChIKeyBVGUCTNDOCBLPF-UHFFFAOYSA-N
XLogP4.95
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-cyclopropyl-4-[7-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propan-1-amine?
The IUPAC name of 3-[3-[3-cyclopropyl-4-[7-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propan-1-amine (CID 170778221) is 3-[3-[3-cyclopropyl-4-[7-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propan-1-amine.
What is the SMILES notation for 3-[3-[3-cyclopropyl-4-[7-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propan-1-amine?
The canonical SMILES for 3-[3-[3-cyclopropyl-4-[7-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propan-1-amine is NCCCC1CC(n2cc(-c3cnc4ccc(C5CCOCC5)cc4n3)c(C3CC3)n2)C1.
What is the InChIKey of 3-[3-[3-cyclopropyl-4-[7-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propan-1-amine?
The InChIKey is BVGUCTNDOCBLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O/c27-9-1-2-17-12-21(13-17)31-16-22(26(30-31)19-3-4-19)25-15-28-23-6-5-20(14-24(23)29-25)18-7-10-32-11-8-18/h5-6,14-19,21H,1-4,7-13,27H2.
What are the key properties of 3-[3-[3-cyclopropyl-4-[7-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propan-1-amine?
3-[3-[3-cyclopropyl-4-[7-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propan-1-amine has a molecular weight of 431.58 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-cyclopropyl-4-[7-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propan-1-amine is sourced from PubChem (CID 170778221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).