1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-[3-(hydroxymethyl)quinolin-5-yl]butan-1-one

C25H29FN4O2 — CID 162663618

IUPAC1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-[3-(hydroxymethyl)quinolin-5-yl]butan-1-one
SMILESCc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncc(CO)cc23)[C@@H](C)C1
InChIInChI=1S/C25H29FN4O2/c1-17-11-21(26)14-28-25(17)29-9-10-30(18(2)15-29)24(32)8-4-6-20-5-3-7-23-22(20)12-19(16-31)13-27-23/h3,5,7,11-14,18,31H,4,6,8-10,15-16H2,1-2H3/t18-/m0/s1
InChIKeyDCIJFRLCJHZOHO-SFHVURJKSA-N
MW436.53 g/mol
LogP3.63
Rot. Bonds6

About 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-[3-(hydroxymethyl)quinolin-5-yl]butan-1-one

1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-[3-(hydroxymethyl)quinolin-5-yl]butan-1-one (PubChem CID 162663618) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-[3-(hydroxymethyl)quinolin-5-yl]butan-1-one.

Molecular Properties

Compound Name1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-[3-(hydroxymethyl)quinolin-5-yl]butan-1-one
PubChem CID162663618
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-[3-(hydroxymethyl)quinolin-5-yl]butan-1-one
SMILESCc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncc(CO)cc23)[C@@H](C)C1
InChIInChI=1S/C25H29FN4O2/c1-17-11-21(26)14-28-25(17)29-9-10-30(18(2)15-29)24(32)8-4-6-20-5-3-7-23-22(20)12-19(16-31)13-27-23/h3,5,7,11-14,18,31H,4,6,8-10,15-16H2,1-2H3/t18-/m0/s1
InChIKeyDCIJFRLCJHZOHO-SFHVURJKSA-N
XLogP3.63
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
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]-4-[3-(hydroxymethyl)quinolin-5-yl]butan-1-one?
The IUPAC name of 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-[3-(hydroxymethyl)quinolin-5-yl]butan-1-one (CID 162663618) is 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-[3-(hydroxymethyl)quinolin-5-yl]butan-1-one.
What is the SMILES notation for 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-[3-(hydroxymethyl)quinolin-5-yl]butan-1-one?
The canonical SMILES for 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-[3-(hydroxymethyl)quinolin-5-yl]butan-1-one is Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncc(CO)cc23)[C@@H](C)C1.
What is the InChIKey of 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-[3-(hydroxymethyl)quinolin-5-yl]butan-1-one?
The InChIKey is DCIJFRLCJHZOHO-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-17-11-21(26)14-28-25(17)29-9-10-30(18(2)15-29)24(32)8-4-6-20-5-3-7-23-22(20)12-19(16-31)13-27-23/h3,5,7,11-14,18,31H,4,6,8-10,15-16H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-[3-(hydroxymethyl)quinolin-5-yl]butan-1-one?
1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-[3-(hydroxymethyl)quinolin-5-yl]butan-1-one has a molecular weight of 436.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 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]-4-[3-(hydroxymethyl)quinolin-5-yl]butan-1-one is sourced from PubChem (CID 162663618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).