2-cyclopropyl-1-[3-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]phenyl]ethanone

C27H24N4O — CID 58547295

IUPAC2-cyclopropyl-1-[3-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]phenyl]ethanone
SMILESO=C(CC1CC1)c1cccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)c1
InChIInChI=1S/C27H24N4O/c32-24(14-18-8-9-18)20-5-3-6-21(15-20)26-27(29-13-12-28-26)22-16-31(17-22)25-11-10-19-4-1-2-7-23(19)30-25/h1-7,10-13,15,18,22H,8-9,14,16-17H2
InChIKeyHJORAXKVEBNOQT-UHFFFAOYSA-N
MW420.52 g/mol
LogP5.28
Rot. Bonds6

About 2-cyclopropyl-1-[3-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]phenyl]ethanone

2-cyclopropyl-1-[3-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]phenyl]ethanone (PubChem CID 58547295) has the molecular formula C27H24N4O and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-cyclopropyl-1-[3-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[3-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]phenyl]ethanone
PubChem CID58547295
Molecular FormulaC27H24N4O
Molecular Weight420.52 g/mol
Exact Mass420.20
IUPAC Name2-cyclopropyl-1-[3-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]phenyl]ethanone
SMILESO=C(CC1CC1)c1cccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)c1
InChIInChI=1S/C27H24N4O/c32-24(14-18-8-9-18)20-5-3-6-21(15-20)26-27(29-13-12-28-26)22-16-31(17-22)25-11-10-19-4-1-2-7-23(19)30-25/h1-7,10-13,15,18,22H,8-9,14,16-17H2
InChIKeyHJORAXKVEBNOQT-UHFFFAOYSA-N
XLogP5.28
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[3-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]phenyl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[3-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]phenyl]ethanone (CID 58547295) is 2-cyclopropyl-1-[3-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]phenyl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[3-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]phenyl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[3-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]phenyl]ethanone is O=C(CC1CC1)c1cccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)c1.
What is the InChIKey of 2-cyclopropyl-1-[3-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]phenyl]ethanone?
The InChIKey is HJORAXKVEBNOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O/c32-24(14-18-8-9-18)20-5-3-6-21(15-20)26-27(29-13-12-28-26)22-16-31(17-22)25-11-10-19-4-1-2-7-23(19)30-25/h1-7,10-13,15,18,22H,8-9,14,16-17H2.
What are the key properties of 2-cyclopropyl-1-[3-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]phenyl]ethanone?
2-cyclopropyl-1-[3-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]phenyl]ethanone has a molecular weight of 420.52 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[3-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]phenyl]ethanone is sourced from PubChem (CID 58547295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).