3-[(2S)-4-methylpentan-2-yl]oxy-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide

C18H32N4O3 — CID 97050994

IUPAC3-[(2S)-4-methylpentan-2-yl]oxy-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
SMILESCC(C)C[C@H](C)OCCC(=O)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C18H32N4O3/c1-14(2)13-15(3)25-12-8-17(23)19-9-6-11-22-18(24)21-10-5-4-7-16(21)20-22/h14-15H,4-13H2,1-3H3,(H,19,23)/t15-/m0/s1
InChIKeyWRJQTTCPKVBDDG-HNNXBMFYSA-N
MW352.48 g/mol
LogP1.73
Rot. Bonds10

About 3-[(2S)-4-methylpentan-2-yl]oxy-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide

3-[(2S)-4-methylpentan-2-yl]oxy-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide (PubChem CID 97050994) has the molecular formula C18H32N4O3 and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-[(2S)-4-methylpentan-2-yl]oxy-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide.

Molecular Properties

Compound Name3-[(2S)-4-methylpentan-2-yl]oxy-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
PubChem CID97050994
Molecular FormulaC18H32N4O3
Molecular Weight352.48 g/mol
Exact Mass352.25
IUPAC Name3-[(2S)-4-methylpentan-2-yl]oxy-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
SMILESCC(C)C[C@H](C)OCCC(=O)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C18H32N4O3/c1-14(2)13-15(3)25-12-8-17(23)19-9-6-11-22-18(24)21-10-5-4-7-16(21)20-22/h14-15H,4-13H2,1-3H3,(H,19,23)/t15-/m0/s1
InChIKeyWRJQTTCPKVBDDG-HNNXBMFYSA-N
XLogP1.73
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-methylpentan-2-yl]oxy-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide?
The IUPAC name of 3-[(2S)-4-methylpentan-2-yl]oxy-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide (CID 97050994) is 3-[(2S)-4-methylpentan-2-yl]oxy-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide.
What is the SMILES notation for 3-[(2S)-4-methylpentan-2-yl]oxy-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide?
The canonical SMILES for 3-[(2S)-4-methylpentan-2-yl]oxy-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide is CC(C)C[C@H](C)OCCC(=O)NCCCn1nc2n(c1=O)CCCC2.
What is the InChIKey of 3-[(2S)-4-methylpentan-2-yl]oxy-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide?
The InChIKey is WRJQTTCPKVBDDG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H32N4O3/c1-14(2)13-15(3)25-12-8-17(23)19-9-6-11-22-18(24)21-10-5-4-7-16(21)20-22/h14-15H,4-13H2,1-3H3,(H,19,23)/t15-/m0/s1.
What are the key properties of 3-[(2S)-4-methylpentan-2-yl]oxy-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide?
3-[(2S)-4-methylpentan-2-yl]oxy-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide has a molecular weight of 352.48 g/mol, XLogP of 1.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-methylpentan-2-yl]oxy-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide is sourced from PubChem (CID 97050994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).