1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea

C20H36N6O2 — CID 55802874

IUPAC1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
SMILESCC1CC(C)CN(CCCNC(=O)NCCCn2nc3n(c2=O)CCCC3)C1
InChIInChI=1S/C20H36N6O2/c1-16-13-17(2)15-24(14-16)10-5-8-21-19(27)22-9-6-12-26-20(28)25-11-4-3-7-18(25)23-26/h16-17H,3-15H2,1-2H3,(H2,21,22,27)
InChIKeyKALCBPZOOCTUNH-UHFFFAOYSA-N
MW392.55 g/mol
LogP1.44
Rot. Bonds8

About 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea

1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (PubChem CID 55802874) has the molecular formula C20H36N6O2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
PubChem CID55802874
Molecular FormulaC20H36N6O2
Molecular Weight392.55 g/mol
Exact Mass392.29
IUPAC Name1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
SMILESCC1CC(C)CN(CCCNC(=O)NCCCn2nc3n(c2=O)CCCC3)C1
InChIInChI=1S/C20H36N6O2/c1-16-13-17(2)15-24(14-16)10-5-8-21-19(27)22-9-6-12-26-20(28)25-11-4-3-7-18(25)23-26/h16-17H,3-15H2,1-2H3,(H2,21,22,27)
InChIKeyKALCBPZOOCTUNH-UHFFFAOYSA-N
XLogP1.44
TPSA84.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 51.44
H-Bond Donors ≤ 52
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 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (CID 55802874) is 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea.
What is the SMILES notation for 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The canonical SMILES for 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea is CC1CC(C)CN(CCCNC(=O)NCCCn2nc3n(c2=O)CCCC3)C1.
What is the InChIKey of 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The InChIKey is KALCBPZOOCTUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O2/c1-16-13-17(2)15-24(14-16)10-5-8-21-19(27)22-9-6-12-26-20(28)25-11-4-3-7-18(25)23-26/h16-17H,3-15H2,1-2H3,(H2,21,22,27).
What are the key properties of 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea has a molecular weight of 392.55 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea is sourced from PubChem (CID 55802874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).