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

C16H22N6O2 — CID 135094995

IUPAC[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCN1CCC[C@]2(CO)CCN(C(=O)c3nc4ncccn4n3)C[C@@H]12
InChIInChI=1S/C16H22N6O2/c1-20-7-2-4-16(11-23)5-9-21(10-12(16)20)14(24)13-18-15-17-6-3-8-22(15)19-13/h3,6,8,12,23H,2,4-5,7,9-11H2,1H3/t12-,16-/m1/s1
InChIKeyBQCBGIQHCGTYEP-MLGOLLRUSA-N
MW330.39 g/mol
LogP0.04
Rot. Bonds2

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

[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 135094995) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
PubChem CID135094995
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCN1CCC[C@]2(CO)CCN(C(=O)c3nc4ncccn4n3)C[C@@H]12
InChIInChI=1S/C16H22N6O2/c1-20-7-2-4-16(11-23)5-9-21(10-12(16)20)14(24)13-18-15-17-6-3-8-22(15)19-13/h3,6,8,12,23H,2,4-5,7,9-11H2,1H3/t12-,16-/m1/s1
InChIKeyBQCBGIQHCGTYEP-MLGOLLRUSA-N
XLogP0.04
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The IUPAC name of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (CID 135094995) is [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.
What is the SMILES notation for [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The canonical SMILES for [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is CN1CCC[C@]2(CO)CCN(C(=O)c3nc4ncccn4n3)C[C@@H]12.
What is the InChIKey of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The InChIKey is BQCBGIQHCGTYEP-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-20-7-2-4-16(11-23)5-9-21(10-12(16)20)14(24)13-18-15-17-6-3-8-22(15)19-13/h3,6,8,12,23H,2,4-5,7,9-11H2,1H3/t12-,16-/m1/s1.
What are the key properties of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 330.39 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 135094995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).