(2S)-3-hydroxy-2-methyl-4-octanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

C19H26N2O3 — CID 54690051

IUPAC(2S)-3-hydroxy-2-methyl-4-octanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCCCCCCCC(=O)C1=C(O)[C@H](C)N(Cc2cccnc2)C1=O
InChIInChI=1S/C19H26N2O3/c1-3-4-5-6-7-10-16(22)17-18(23)14(2)21(19(17)24)13-15-9-8-11-20-12-15/h8-9,11-12,14,23H,3-7,10,13H2,1-2H3/t14-/m0/s1
InChIKeyCQHBOXIQYJZDQG-AWEZNQCLSA-N
MW330.43 g/mol
LogP3.55
Rot. Bonds9

About (2S)-3-hydroxy-2-methyl-4-octanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

(2S)-3-hydroxy-2-methyl-4-octanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 54690051) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-methyl-4-octanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-methyl-4-octanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
PubChem CID54690051
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(2S)-3-hydroxy-2-methyl-4-octanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCCCCCCCC(=O)C1=C(O)[C@H](C)N(Cc2cccnc2)C1=O
InChIInChI=1S/C19H26N2O3/c1-3-4-5-6-7-10-16(22)17-18(23)14(2)21(19(17)24)13-15-9-8-11-20-12-15/h8-9,11-12,14,23H,3-7,10,13H2,1-2H3/t14-/m0/s1
InChIKeyCQHBOXIQYJZDQG-AWEZNQCLSA-N
XLogP3.55
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2S)-3-hydroxy-2-methyl-4-octanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one with MolForge

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Related Compounds

(3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione
CID 155810252
1-pyridin-3-yldecan-2-one
CID 62621024
1-pyridin-3-ylundecan-1-one
CID 19756112
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
[3-octadecanoyl-1-(pyridin-3-ylmethyl)indol-2-yl] hydrogen carbonate
CID 67810629
pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate
CID 91700108
4-hydroxy-2-(5-methylfuran-2-yl)-3-propanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108660074
17-ethyl-17-pyridin-3-yltritriacontane-16,18-dione
CID 173099527
2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108642910
pyridin-3-ylmethyl 5-hexylsulfanylpentanoate
CID 91724056
pyridin-3-ylmethyl (Z)-nonadec-8-enoate
CID 91700351
3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 649635

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-methyl-4-octanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-hydroxy-2-methyl-4-octanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 54690051) is (2S)-3-hydroxy-2-methyl-4-octanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-hydroxy-2-methyl-4-octanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-hydroxy-2-methyl-4-octanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is CCCCCCCC(=O)C1=C(O)[C@H](C)N(Cc2cccnc2)C1=O.
What is the InChIKey of (2S)-3-hydroxy-2-methyl-4-octanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is CQHBOXIQYJZDQG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-3-4-5-6-7-10-16(22)17-18(23)14(2)21(19(17)24)13-15-9-8-11-20-12-15/h8-9,11-12,14,23H,3-7,10,13H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-methyl-4-octanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
(2S)-3-hydroxy-2-methyl-4-octanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 330.43 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-methyl-4-octanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 54690051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).