[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone

C16H21N5O2 — CID 96513290

IUPAC[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
SMILESC[C@H]1CN(C(=O)c2ccc3nncn3c2)C[C@@H]1N1CCOCC1
InChIInChI=1S/C16H21N5O2/c1-12-8-20(10-14(12)19-4-6-23-7-5-19)16(22)13-2-3-15-18-17-11-21(15)9-13/h2-3,9,11-12,14H,4-8,10H2,1H3/t12-,14-/m0/s1
InChIKeyXSEOCTJFYMTGHF-JSGCOSHPSA-N
MW315.38 g/mol
LogP0.52
Rot. Bonds2

About [(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone

[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone (PubChem CID 96513290) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is [(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
PubChem CID96513290
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
SMILESC[C@H]1CN(C(=O)c2ccc3nncn3c2)C[C@@H]1N1CCOCC1
InChIInChI=1S/C16H21N5O2/c1-12-8-20(10-14(12)19-4-6-23-7-5-19)16(22)13-2-3-15-18-17-11-21(15)9-13/h2-3,9,11-12,14H,4-8,10H2,1H3/t12-,14-/m0/s1
InChIKeyXSEOCTJFYMTGHF-JSGCOSHPSA-N
XLogP0.52
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone?
The IUPAC name of [(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone (CID 96513290) is [(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone?
The canonical SMILES for [(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone is C[C@H]1CN(C(=O)c2ccc3nncn3c2)C[C@@H]1N1CCOCC1.
What is the InChIKey of [(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone?
The InChIKey is XSEOCTJFYMTGHF-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-12-8-20(10-14(12)19-4-6-23-7-5-19)16(22)13-2-3-15-18-17-11-21(15)9-13/h2-3,9,11-12,14H,4-8,10H2,1H3/t12-,14-/m0/s1.
What are the key properties of [(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone?
[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone has a molecular weight of 315.38 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone is sourced from PubChem (CID 96513290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).