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

C21H38N6O2 — CID 55793431

IUPAC1-[2-(azepan-1-yl)-3-methylbutyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
SMILESCC(C)C(CNC(=O)NCCCn1nc2n(c1=O)CCCC2)N1CCCCCC1
InChIInChI=1S/C21H38N6O2/c1-17(2)18(25-12-6-3-4-7-13-25)16-23-20(28)22-11-9-15-27-21(29)26-14-8-5-10-19(26)24-27/h17-18H,3-16H2,1-2H3,(H2,22,23,28)
InChIKeyHKKKDWJXXGFPOS-UHFFFAOYSA-N
MW406.58 g/mol
LogP1.97
Rot. Bonds8

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

1-[2-(azepan-1-yl)-3-methylbutyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (PubChem CID 55793431) has the molecular formula C21H38N6O2 and a molecular weight of 406.58 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-3-methylbutyl]-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-[2-(azepan-1-yl)-3-methylbutyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
PubChem CID55793431
Molecular FormulaC21H38N6O2
Molecular Weight406.58 g/mol
Exact Mass406.31
IUPAC Name1-[2-(azepan-1-yl)-3-methylbutyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
SMILESCC(C)C(CNC(=O)NCCCn1nc2n(c1=O)CCCC2)N1CCCCCC1
InChIInChI=1S/C21H38N6O2/c1-17(2)18(25-12-6-3-4-7-13-25)16-23-20(28)22-11-9-15-27-21(29)26-14-8-5-10-19(26)24-27/h17-18H,3-16H2,1-2H3,(H2,22,23,28)
InChIKeyHKKKDWJXXGFPOS-UHFFFAOYSA-N
XLogP1.97
TPSA84.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 51.97
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-[2-(azepan-1-yl)-3-methylbutyl]-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-[2-(azepan-1-yl)-3-methylbutyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (CID 55793431) is 1-[2-(azepan-1-yl)-3-methylbutyl]-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-[2-(azepan-1-yl)-3-methylbutyl]-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-[2-(azepan-1-yl)-3-methylbutyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea is CC(C)C(CNC(=O)NCCCn1nc2n(c1=O)CCCC2)N1CCCCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The InChIKey is HKKKDWJXXGFPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O2/c1-17(2)18(25-12-6-3-4-7-13-25)16-23-20(28)22-11-9-15-27-21(29)26-14-8-5-10-19(26)24-27/h17-18H,3-16H2,1-2H3,(H2,22,23,28).
What are the key properties of 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
1-[2-(azepan-1-yl)-3-methylbutyl]-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 406.58 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-3-methylbutyl]-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 55793431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).