5-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one

C26H35N7O2 — CID 157017032

IUPAC5-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
SMILESCn1cccc1-c1nnc2ccc(C(=O)N3CCCCNC(=O)CC4CCCCN4CCC3)cn12
InChIInChI=1S/C26H35N7O2/c1-30-13-6-9-22(30)25-29-28-23-11-10-20(19-33(23)25)26(35)32-15-5-3-12-27-24(34)18-21-8-2-4-14-31(21)16-7-17-32/h6,9-11,13,19,21H,2-5,7-8,12,14-18H2,1H3,(H,27,34)
InChIKeyFJXJAQUOKMTNMI-UHFFFAOYSA-N
MW477.61 g/mol
LogP2.72
Rot. Bonds2

About 5-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one

5-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one (PubChem CID 157017032) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 5-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one.

Molecular Properties

Compound Name5-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
PubChem CID157017032
Molecular FormulaC26H35N7O2
Molecular Weight477.61 g/mol
Exact Mass477.29
IUPAC Name5-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
SMILESCn1cccc1-c1nnc2ccc(C(=O)N3CCCCNC(=O)CC4CCCCN4CCC3)cn12
InChIInChI=1S/C26H35N7O2/c1-30-13-6-9-22(30)25-29-28-23-11-10-20(19-33(23)25)26(35)32-15-5-3-12-27-24(34)18-21-8-2-4-14-31(21)16-7-17-32/h6,9-11,13,19,21H,2-5,7-8,12,14-18H2,1H3,(H,27,34)
InChIKeyFJXJAQUOKMTNMI-UHFFFAOYSA-N
XLogP2.72
TPSA87.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one with MolForge

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Related Compounds

5-(1-methylimidazole-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157018929
[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 156585181
[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
CID 164698862
[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
CID 157018139
[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
CID 162628007
6-(1H-pyrrole-3-carbonyl)-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157020363
5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157016289
6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157014979
5-(2-cyclopropylquinoline-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157016747
3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one
CID 565959
6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157015083
1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)piperidine-4-carboxylic acid
CID 84614360

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one?
The IUPAC name of 5-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one (CID 157017032) is 5-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one.
What is the SMILES notation for 5-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one?
The canonical SMILES for 5-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one is Cn1cccc1-c1nnc2ccc(C(=O)N3CCCCNC(=O)CC4CCCCN4CCC3)cn12.
What is the InChIKey of 5-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one?
The InChIKey is FJXJAQUOKMTNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2/c1-30-13-6-9-22(30)25-29-28-23-11-10-20(19-33(23)25)26(35)32-15-5-3-12-27-24(34)18-21-8-2-4-14-31(21)16-7-17-32/h6,9-11,13,19,21H,2-5,7-8,12,14-18H2,1H3,(H,27,34).
What are the key properties of 5-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one?
5-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one has a molecular weight of 477.61 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one is sourced from PubChem (CID 157017032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).