(1S,5R)-7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C16H20N6O3 — CID 163312135

IUPAC(1S,5R)-7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1cc(C)n2nc(C(=O)N3C[C@@H]4COC[C@H](C3)N(C)C4=O)nc2n1
InChIInChI=1S/C16H20N6O3/c1-9-4-10(2)22-16(17-9)18-13(19-22)15(24)21-5-11-7-25-8-12(6-21)20(3)14(11)23/h4,11-12H,5-8H2,1-3H3/t11-,12+/m1/s1
InChIKeyHFQNQKSJNKJMER-NEPJUHHUSA-N
MW344.38 g/mol
LogP-0.33
Rot. Bonds1

About (1S,5R)-7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 163312135) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is (1S,5R)-7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID163312135
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name(1S,5R)-7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1cc(C)n2nc(C(=O)N3C[C@@H]4COC[C@H](C3)N(C)C4=O)nc2n1
InChIInChI=1S/C16H20N6O3/c1-9-4-10(2)22-16(17-9)18-13(19-22)15(24)21-5-11-7-25-8-12(6-21)20(3)14(11)23/h4,11-12H,5-8H2,1-3H3/t11-,12+/m1/s1
InChIKeyHFQNQKSJNKJMER-NEPJUHHUSA-N
XLogP-0.33
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one with MolForge

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Related Compounds

(1S,5R)-9-methyl-7-(2,4,6-trimethylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135091379
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 95590090
(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95312812
1-[[1-[1-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
CID 91817124
[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 31188652
(1S,5R)-7-(5-chlorofuran-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155913735
(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46533250
(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 96500853
(1S,5R)-7-(imidazo[1,2-b]pyridazine-3-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155916430
(1R,2S,8S,9S)-11-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163315532
formic acid;methyl 5-[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]pyridine-3-carboxylate
CID 155972751
(1S,5R)-9-methyl-7-[4-(3-methylphenoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135106566

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 163312135) is (1S,5R)-7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is Cc1cc(C)n2nc(C(=O)N3C[C@@H]4COC[C@H](C3)N(C)C4=O)nc2n1.
What is the InChIKey of (1S,5R)-7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is HFQNQKSJNKJMER-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-9-4-10(2)22-16(17-9)18-13(19-22)15(24)21-5-11-7-25-8-12(6-21)20(3)14(11)23/h4,11-12H,5-8H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (1S,5R)-7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 344.38 g/mol, XLogP of -0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 163312135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).