(3aR,6aS)-5-acetyl-3-[1-[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C18H27N7O3 — CID 138015990

IUPAC(3aR,6aS)-5-acetyl-3-[1-[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCC(=O)N1C[C@@H]2OC(=O)N(C3CCN(c4nc(C)nc(N(C)C)n4)CC3)[C@@H]2C1
InChIInChI=1S/C18H27N7O3/c1-11-19-16(22(3)4)21-17(20-11)23-7-5-13(6-8-23)25-14-9-24(12(2)26)10-15(14)28-18(25)27/h13-15H,5-10H2,1-4H3/t14-,15+/m1/s1
InChIKeyXEYQFXVICKWDAH-CABCVRRESA-N
MW389.46 g/mol
LogP0.27
Rot. Bonds3

About (3aR,6aS)-5-acetyl-3-[1-[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aR,6aS)-5-acetyl-3-[1-[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 138015990) has the molecular formula C18H27N7O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is (3aR,6aS)-5-acetyl-3-[1-[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-5-acetyl-3-[1-[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID138015990
Molecular FormulaC18H27N7O3
Molecular Weight389.46 g/mol
Exact Mass389.22
IUPAC Name(3aR,6aS)-5-acetyl-3-[1-[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCC(=O)N1C[C@@H]2OC(=O)N(C3CCN(c4nc(C)nc(N(C)C)n4)CC3)[C@@H]2C1
InChIInChI=1S/C18H27N7O3/c1-11-19-16(22(3)4)21-17(20-11)23-7-5-13(6-8-23)25-14-9-24(12(2)26)10-15(14)28-18(25)27/h13-15H,5-10H2,1-4H3/t14-,15+/m1/s1
InChIKeyXEYQFXVICKWDAH-CABCVRRESA-N
XLogP0.27
TPSA95.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3aR,6aS)-5-acetyl-3-[1-[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one with MolForge

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Related Compounds

(3aR,6aS)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 138015993

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-acetyl-3-[1-[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6aS)-5-acetyl-3-[1-[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 138015990) is (3aR,6aS)-5-acetyl-3-[1-[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6aS)-5-acetyl-3-[1-[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6aS)-5-acetyl-3-[1-[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is CC(=O)N1C[C@@H]2OC(=O)N(C3CCN(c4nc(C)nc(N(C)C)n4)CC3)[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-5-acetyl-3-[1-[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is XEYQFXVICKWDAH-CABCVRRESA-N. The full InChI is InChI=1S/C18H27N7O3/c1-11-19-16(22(3)4)21-17(20-11)23-7-5-13(6-8-23)25-14-9-24(12(2)26)10-15(14)28-18(25)27/h13-15H,5-10H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of (3aR,6aS)-5-acetyl-3-[1-[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aR,6aS)-5-acetyl-3-[1-[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 389.46 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-acetyl-3-[1-[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 138015990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).