1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(quinolin-5-ylmethoxy)ethanone

C23H25FN4O2 — CID 166003217

IUPAC1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(quinolin-5-ylmethoxy)ethanone
SMILESCc1cc(F)cnc1N1CCN(C(=O)COCc2cccc3ncccc23)[C@@H](C)C1
InChIInChI=1S/C23H25FN4O2/c1-16-11-19(24)12-26-23(16)27-9-10-28(17(2)13-27)22(29)15-30-14-18-5-3-7-21-20(18)6-4-8-25-21/h3-8,11-12,17H,9-10,13-15H2,1-2H3/t17-/m0/s1
InChIKeyQRSCHBBIYAKBNQ-KRWDZBQOSA-N
MW408.48 g/mol
LogP3.33
Rot. Bonds5

About 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(quinolin-5-ylmethoxy)ethanone

1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(quinolin-5-ylmethoxy)ethanone (PubChem CID 166003217) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(quinolin-5-ylmethoxy)ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(quinolin-5-ylmethoxy)ethanone
PubChem CID166003217
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(quinolin-5-ylmethoxy)ethanone
SMILESCc1cc(F)cnc1N1CCN(C(=O)COCc2cccc3ncccc23)[C@@H](C)C1
InChIInChI=1S/C23H25FN4O2/c1-16-11-19(24)12-26-23(16)27-9-10-28(17(2)13-27)22(29)15-30-14-18-5-3-7-21-20(18)6-4-8-25-21/h3-8,11-12,17H,9-10,13-15H2,1-2H3/t17-/m0/s1
InChIKeyQRSCHBBIYAKBNQ-KRWDZBQOSA-N
XLogP3.33
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(quinolin-5-ylmethoxy)ethanone?
The IUPAC name of 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(quinolin-5-ylmethoxy)ethanone (CID 166003217) is 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(quinolin-5-ylmethoxy)ethanone.
What is the SMILES notation for 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(quinolin-5-ylmethoxy)ethanone?
The canonical SMILES for 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(quinolin-5-ylmethoxy)ethanone is Cc1cc(F)cnc1N1CCN(C(=O)COCc2cccc3ncccc23)[C@@H](C)C1.
What is the InChIKey of 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(quinolin-5-ylmethoxy)ethanone?
The InChIKey is QRSCHBBIYAKBNQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-16-11-19(24)12-26-23(16)27-9-10-28(17(2)13-27)22(29)15-30-14-18-5-3-7-21-20(18)6-4-8-25-21/h3-8,11-12,17H,9-10,13-15H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(quinolin-5-ylmethoxy)ethanone?
1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(quinolin-5-ylmethoxy)ethanone has a molecular weight of 408.48 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(quinolin-5-ylmethoxy)ethanone is sourced from PubChem (CID 166003217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).