5-[[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H28N6O2 — CID 56893566

IUPAC5-[[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCN1CC[C@H]2N(Cc3cc(=O)n4[nH]cnc4n3)CCC[C@]2(CO)C1
InChIInChI=1S/C18H28N6O2/c1-2-6-22-8-4-15-18(11-22,12-25)5-3-7-23(15)10-14-9-16(26)24-17(21-14)19-13-20-24/h9,13,15,25H,2-8,10-12H2,1H3,(H,19,20,21)/t15-,18-/m1/s1
InChIKeyQVDVUDLRDCSFKV-CRAIPNDOSA-N
MW360.46 g/mol
LogP0.48
Rot. Bonds5

About 5-[[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 56893566) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 5-[[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID56893566
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name5-[[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCN1CC[C@H]2N(Cc3cc(=O)n4[nH]cnc4n3)CCC[C@]2(CO)C1
InChIInChI=1S/C18H28N6O2/c1-2-6-22-8-4-15-18(11-22,12-25)5-3-7-23(15)10-14-9-16(26)24-17(21-14)19-13-20-24/h9,13,15,25H,2-8,10-12H2,1H3,(H,19,20,21)/t15-,18-/m1/s1
InChIKeyQVDVUDLRDCSFKV-CRAIPNDOSA-N
XLogP0.48
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

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Related Compounds

methyl (2R)-1-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]piperidine-2-carboxylate
CID 115537833
5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 62022341
5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 113282380
5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 106672454
5-[[(5S)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 126429740
(5S)-7-(cyclobutylmethyl)-2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 98264452
5-[(3-amino-5-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 79993847
5-(oxan-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 31044109
5-[[(3R)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 97125856
5-(butylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 143995597
ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154821317
5-[[(2,2-dimethyl-1-phenylcyclopropyl)methyl-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 91830601

Frequently Asked Questions

What is the IUPAC name of 5-[[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 56893566) is 5-[[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCN1CC[C@H]2N(Cc3cc(=O)n4[nH]cnc4n3)CCC[C@]2(CO)C1.
What is the InChIKey of 5-[[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QVDVUDLRDCSFKV-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-2-6-22-8-4-15-18(11-22,12-25)5-3-7-23(15)10-14-9-16(26)24-17(21-14)19-13-20-24/h9,13,15,25H,2-8,10-12H2,1H3,(H,19,20,21)/t15-,18-/m1/s1.
What are the key properties of 5-[[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 360.46 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 56893566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).