6-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-6-oxohexanoic acid

C13H20N4O3 — CID 60948990

IUPAC6-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-6-oxohexanoic acid
SMILESCN(Cc1nnc2n1CCC2)C(=O)CCCCC(=O)O
InChIInChI=1S/C13H20N4O3/c1-16(12(18)6-2-3-7-13(19)20)9-11-15-14-10-5-4-8-17(10)11/h2-9H2,1H3,(H,19,20)
InChIKeyUUOPOCXNLXVVMB-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.83
Rot. Bonds7

About 6-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-6-oxohexanoic acid

6-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-6-oxohexanoic acid (PubChem CID 60948990) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 6-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-6-oxohexanoic acid
PubChem CID60948990
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name6-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-6-oxohexanoic acid
SMILESCN(Cc1nnc2n1CCC2)C(=O)CCCCC(=O)O
InChIInChI=1S/C13H20N4O3/c1-16(12(18)6-2-3-7-13(19)20)9-11-15-14-10-5-4-8-17(10)11/h2-9H2,1H3,(H,19,20)
InChIKeyUUOPOCXNLXVVMB-UHFFFAOYSA-N
XLogP0.83
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-6-oxohexanoic acid (CID 60948990) is 6-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-6-oxohexanoic acid is CN(Cc1nnc2n1CCC2)C(=O)CCCCC(=O)O.
What is the InChIKey of 6-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-6-oxohexanoic acid?
The InChIKey is UUOPOCXNLXVVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-16(12(18)6-2-3-7-13(19)20)9-11-15-14-10-5-4-8-17(10)11/h2-9H2,1H3,(H,19,20).
What are the key properties of 6-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-6-oxohexanoic acid?
6-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-6-oxohexanoic acid has a molecular weight of 280.33 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 60948990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).