[4-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone

C24H25N7O2 — CID 70798675

IUPAC[4-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
SMILESNc1nc2cc(-c3ccc4ncc(N5CCN(C(=O)[C@@H]6CCCN6)CC5)nc4c3)ccc2o1
InChIInChI=1S/C24H25N7O2/c25-24-29-20-13-16(4-6-21(20)33-24)15-3-5-17-19(12-15)28-22(14-27-17)30-8-10-31(11-9-30)23(32)18-2-1-7-26-18/h3-6,12-14,18,26H,1-2,7-11H2,(H2,25,29)/t18-/m0/s1
InChIKeyOZKWIUJHEVVDIK-SFHVURJKSA-N
MW443.51 g/mol
LogP2.42
Rot. Bonds3

About [4-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone

[4-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone (PubChem CID 70798675) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is [4-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
PubChem CID70798675
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name[4-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
SMILESNc1nc2cc(-c3ccc4ncc(N5CCN(C(=O)[C@@H]6CCCN6)CC5)nc4c3)ccc2o1
InChIInChI=1S/C24H25N7O2/c25-24-29-20-13-16(4-6-21(20)33-24)15-3-5-17-19(12-15)28-22(14-27-17)30-8-10-31(11-9-30)23(32)18-2-1-7-26-18/h3-6,12-14,18,26H,1-2,7-11H2,(H2,25,29)/t18-/m0/s1
InChIKeyOZKWIUJHEVVDIK-SFHVURJKSA-N
XLogP2.42
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The IUPAC name of [4-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone (CID 70798675) is [4-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone is Nc1nc2cc(-c3ccc4ncc(N5CCN(C(=O)[C@@H]6CCCN6)CC5)nc4c3)ccc2o1.
What is the InChIKey of [4-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The InChIKey is OZKWIUJHEVVDIK-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25N7O2/c25-24-29-20-13-16(4-6-21(20)33-24)15-3-5-17-19(12-15)28-22(14-27-17)30-8-10-31(11-9-30)23(32)18-2-1-7-26-18/h3-6,12-14,18,26H,1-2,7-11H2,(H2,25,29)/t18-/m0/s1.
What are the key properties of [4-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
[4-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone has a molecular weight of 443.51 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 70798675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).