methyl 5-[1-hydroxyethyl(propan-2-yl)amino]-5-oxo-3-phenyl-4-pyridin-3-ylpentanoate

C22H28N2O4 — CID 143402411

IUPACmethyl 5-[1-hydroxyethyl(propan-2-yl)amino]-5-oxo-3-phenyl-4-pyridin-3-ylpentanoate
SMILESCOC(=O)CC(c1ccccc1)C(C(=O)N(C(C)C)C(C)O)c1cccnc1
InChIInChI=1S/C22H28N2O4/c1-15(2)24(16(3)25)22(27)21(18-11-8-12-23-14-18)19(13-20(26)28-4)17-9-6-5-7-10-17/h5-12,14-16,19,21,25H,13H2,1-4H3
InChIKeyGSSQNZXFJJIOJJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.09
Rot. Bonds8

About methyl 5-[1-hydroxyethyl(propan-2-yl)amino]-5-oxo-3-phenyl-4-pyridin-3-ylpentanoate

methyl 5-[1-hydroxyethyl(propan-2-yl)amino]-5-oxo-3-phenyl-4-pyridin-3-ylpentanoate (PubChem CID 143402411) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 5-[1-hydroxyethyl(propan-2-yl)amino]-5-oxo-3-phenyl-4-pyridin-3-ylpentanoate.

Molecular Properties

Compound Namemethyl 5-[1-hydroxyethyl(propan-2-yl)amino]-5-oxo-3-phenyl-4-pyridin-3-ylpentanoate
PubChem CID143402411
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namemethyl 5-[1-hydroxyethyl(propan-2-yl)amino]-5-oxo-3-phenyl-4-pyridin-3-ylpentanoate
SMILESCOC(=O)CC(c1ccccc1)C(C(=O)N(C(C)C)C(C)O)c1cccnc1
InChIInChI=1S/C22H28N2O4/c1-15(2)24(16(3)25)22(27)21(18-11-8-12-23-14-18)19(13-20(26)28-4)17-9-6-5-7-10-17/h5-12,14-16,19,21,25H,13H2,1-4H3
InChIKeyGSSQNZXFJJIOJJ-UHFFFAOYSA-N
XLogP3.09
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 88971303
CID 88971303
methyl 5-[di(propan-2-yl)amino]-5-oxo-3,4-diphenylpentanoate
CID 12653729
4-(1,4-dimethyl-5H-tetrazol-5-yl)-3-phenyl-N,N-di(propan-2-yl)-2-pyridin-3-ylbutanamide
CID 163935247
1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane
CID 143402441
methyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate
CID 12025473
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 4-amino-3-pyridin-3-ylhexanoate
CID 66097725
methyl 3-(1-pyridin-3-ylethylamino)butanoate
CID 43537085
methyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate
CID 140629631
2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate
CID 158321669
(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 95426489
methyl 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-3-ylpropanoate
CID 15544536

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-hydroxyethyl(propan-2-yl)amino]-5-oxo-3-phenyl-4-pyridin-3-ylpentanoate?
The IUPAC name of methyl 5-[1-hydroxyethyl(propan-2-yl)amino]-5-oxo-3-phenyl-4-pyridin-3-ylpentanoate (CID 143402411) is methyl 5-[1-hydroxyethyl(propan-2-yl)amino]-5-oxo-3-phenyl-4-pyridin-3-ylpentanoate.
What is the SMILES notation for methyl 5-[1-hydroxyethyl(propan-2-yl)amino]-5-oxo-3-phenyl-4-pyridin-3-ylpentanoate?
The canonical SMILES for methyl 5-[1-hydroxyethyl(propan-2-yl)amino]-5-oxo-3-phenyl-4-pyridin-3-ylpentanoate is COC(=O)CC(c1ccccc1)C(C(=O)N(C(C)C)C(C)O)c1cccnc1.
What is the InChIKey of methyl 5-[1-hydroxyethyl(propan-2-yl)amino]-5-oxo-3-phenyl-4-pyridin-3-ylpentanoate?
The InChIKey is GSSQNZXFJJIOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-15(2)24(16(3)25)22(27)21(18-11-8-12-23-14-18)19(13-20(26)28-4)17-9-6-5-7-10-17/h5-12,14-16,19,21,25H,13H2,1-4H3.
What are the key properties of methyl 5-[1-hydroxyethyl(propan-2-yl)amino]-5-oxo-3-phenyl-4-pyridin-3-ylpentanoate?
methyl 5-[1-hydroxyethyl(propan-2-yl)amino]-5-oxo-3-phenyl-4-pyridin-3-ylpentanoate has a molecular weight of 384.48 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-hydroxyethyl(propan-2-yl)amino]-5-oxo-3-phenyl-4-pyridin-3-ylpentanoate is sourced from PubChem (CID 143402411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).