1-[4-[[(2R,5S)-5-(quinolin-6-ylmethyl)oxolan-2-yl]methyl]piperazin-1-yl]ethanone

C21H27N3O2 — CID 56899946

IUPAC1-[4-[[(2R,5S)-5-(quinolin-6-ylmethyl)oxolan-2-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C[C@H]2CC[C@@H](Cc3ccc4ncccc4c3)O2)CC1
InChIInChI=1S/C21H27N3O2/c1-16(25)24-11-9-23(10-12-24)15-20-6-5-19(26-20)14-17-4-7-21-18(13-17)3-2-8-22-21/h2-4,7-8,13,19-20H,5-6,9-12,14-15H2,1H3/t19-,20+/m0/s1
InChIKeyROCLPUIVFXEJMV-VQTJNVASSA-N
MW353.47 g/mol
LogP2.49
Rot. Bonds4

About 1-[4-[[(2R,5S)-5-(quinolin-6-ylmethyl)oxolan-2-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[(2R,5S)-5-(quinolin-6-ylmethyl)oxolan-2-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 56899946) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[4-[[(2R,5S)-5-(quinolin-6-ylmethyl)oxolan-2-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(2R,5S)-5-(quinolin-6-ylmethyl)oxolan-2-yl]methyl]piperazin-1-yl]ethanone
PubChem CID56899946
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[4-[[(2R,5S)-5-(quinolin-6-ylmethyl)oxolan-2-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C[C@H]2CC[C@@H](Cc3ccc4ncccc4c3)O2)CC1
InChIInChI=1S/C21H27N3O2/c1-16(25)24-11-9-23(10-12-24)15-20-6-5-19(26-20)14-17-4-7-21-18(13-17)3-2-8-22-21/h2-4,7-8,13,19-20H,5-6,9-12,14-15H2,1H3/t19-,20+/m0/s1
InChIKeyROCLPUIVFXEJMV-VQTJNVASSA-N
XLogP2.49
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2R,5S)-5-(quinolin-6-ylmethyl)oxolan-2-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[(2R,5S)-5-(quinolin-6-ylmethyl)oxolan-2-yl]methyl]piperazin-1-yl]ethanone (CID 56899946) is 1-[4-[[(2R,5S)-5-(quinolin-6-ylmethyl)oxolan-2-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[(2R,5S)-5-(quinolin-6-ylmethyl)oxolan-2-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[(2R,5S)-5-(quinolin-6-ylmethyl)oxolan-2-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C[C@H]2CC[C@@H](Cc3ccc4ncccc4c3)O2)CC1.
What is the InChIKey of 1-[4-[[(2R,5S)-5-(quinolin-6-ylmethyl)oxolan-2-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is ROCLPUIVFXEJMV-VQTJNVASSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16(25)24-11-9-23(10-12-24)15-20-6-5-19(26-20)14-17-4-7-21-18(13-17)3-2-8-22-21/h2-4,7-8,13,19-20H,5-6,9-12,14-15H2,1H3/t19-,20+/m0/s1.
What are the key properties of 1-[4-[[(2R,5S)-5-(quinolin-6-ylmethyl)oxolan-2-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[(2R,5S)-5-(quinolin-6-ylmethyl)oxolan-2-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 353.47 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2R,5S)-5-(quinolin-6-ylmethyl)oxolan-2-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 56899946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).