4-[4-[1-(4-methyl-2-oxo-1-phenylpentyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one

C28H34N4O2 — CID 59140064

IUPAC4-[4-[1-(4-methyl-2-oxo-1-phenylpentyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)CC(=O)C(c1ccccc1)N1CC=C(c2ccc(-n3cnn(C(C)C)c3=O)cc2)CC1
InChIInChI=1S/C28H34N4O2/c1-20(2)18-26(33)27(24-8-6-5-7-9-24)30-16-14-23(15-17-30)22-10-12-25(13-11-22)31-19-29-32(21(3)4)28(31)34/h5-14,19-21,27H,15-18H2,1-4H3
InChIKeyZTPUBBOANJGTBG-UHFFFAOYSA-N
MW458.61 g/mol
LogP5.06
Rot. Bonds8

About 4-[4-[1-(4-methyl-2-oxo-1-phenylpentyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one

4-[4-[1-(4-methyl-2-oxo-1-phenylpentyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 59140064) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 4-[4-[1-(4-methyl-2-oxo-1-phenylpentyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[1-(4-methyl-2-oxo-1-phenylpentyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
PubChem CID59140064
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name4-[4-[1-(4-methyl-2-oxo-1-phenylpentyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)CC(=O)C(c1ccccc1)N1CC=C(c2ccc(-n3cnn(C(C)C)c3=O)cc2)CC1
InChIInChI=1S/C28H34N4O2/c1-20(2)18-26(33)27(24-8-6-5-7-9-24)30-16-14-23(15-17-30)22-10-12-25(13-11-22)31-19-29-32(21(3)4)28(31)34/h5-14,19-21,27H,15-18H2,1-4H3
InChIKeyZTPUBBOANJGTBG-UHFFFAOYSA-N
XLogP5.06
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-[1-(4-methyl-2-oxo-1-phenylpentyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one with MolForge

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Related Compounds

4-[4-[1-(2-oxo-1-phenylbutyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
CID 59140090
4-[4-[4-(3-methyl-2-oxo-1-phenylbutyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
CID 59515572
N-[(4-hydroxyphenyl)methyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 70842313
2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 70842334
N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 70842335
ethyl (2S)-2-[4-[4-[1-[1-(4-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]-2-phenylacetate
CID 71172774
N-cyclopropyl-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenylacetamide
CID 18125145
ethyl (2S)-2-[4-[4-[1-[(1R)-1-(2-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]-2-phenylacetate
CID 71173015
bis(4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine);oxalic acid
CID 174371552
4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine;oxalic acid
CID 70076703
(2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propanamide
CID 9495218
N-hydroxy-2-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-phenylacetamide
CID 145487518

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-methyl-2-oxo-1-phenylpentyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[1-(4-methyl-2-oxo-1-phenylpentyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one (CID 59140064) is 4-[4-[1-(4-methyl-2-oxo-1-phenylpentyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[1-(4-methyl-2-oxo-1-phenylpentyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[1-(4-methyl-2-oxo-1-phenylpentyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one is CC(C)CC(=O)C(c1ccccc1)N1CC=C(c2ccc(-n3cnn(C(C)C)c3=O)cc2)CC1.
What is the InChIKey of 4-[4-[1-(4-methyl-2-oxo-1-phenylpentyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is ZTPUBBOANJGTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-20(2)18-26(33)27(24-8-6-5-7-9-24)30-16-14-23(15-17-30)22-10-12-25(13-11-22)31-19-29-32(21(3)4)28(31)34/h5-14,19-21,27H,15-18H2,1-4H3.
What are the key properties of 4-[4-[1-(4-methyl-2-oxo-1-phenylpentyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?
4-[4-[1-(4-methyl-2-oxo-1-phenylpentyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 458.61 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-methyl-2-oxo-1-phenylpentyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 59140064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).