(4R,4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine

C16H21N5O3 — CID 97388772

IUPAC(4R,4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESCOc1cc(N2CC[C@H]3OCC[C@@H](c4nnc(C)o4)[C@H]3C2)ncn1
InChIInChI=1S/C16H21N5O3/c1-10-19-20-16(24-10)11-4-6-23-13-3-5-21(8-12(11)13)14-7-15(22-2)18-9-17-14/h7,9,11-13H,3-6,8H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyHJOPBEMBTUQQNY-JHJVBQTASA-N
MW331.38 g/mol
LogP1.58
Rot. Bonds3

About (4R,4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine

(4R,4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (PubChem CID 97388772) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is (4R,4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4R,4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
PubChem CID97388772
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name(4R,4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESCOc1cc(N2CC[C@H]3OCC[C@@H](c4nnc(C)o4)[C@H]3C2)ncn1
InChIInChI=1S/C16H21N5O3/c1-10-19-20-16(24-10)11-4-6-23-13-3-5-21(8-12(11)13)14-7-15(22-2)18-9-17-14/h7,9,11-13H,3-6,8H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyHJOPBEMBTUQQNY-JHJVBQTASA-N
XLogP1.58
TPSA86.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4R,4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine with MolForge

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Related Compounds

(3aR,7S,7aS)-2-(6-methoxypyrimidin-4-yl)-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
CID 97950090
(4R,4aR,8aR)-6-(6-methoxypyrimidin-4-yl)-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367014
(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367020
(4R,4aR,8aR)-6-(6-methoxypyrimidin-4-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367043
(4R,4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367121
(4R,4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367134
(4R,4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97388737
(1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97474278
(1R,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97477929
[(4S,4aS,8aS)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124797657
(4S,4aS,8aS)-6-(6-methoxypyrimidin-4-yl)-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 125229687
(4S,4aS,8aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 125247946

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The IUPAC name of (4R,4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (CID 97388772) is (4R,4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.
What is the SMILES notation for (4R,4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The canonical SMILES for (4R,4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is COc1cc(N2CC[C@H]3OCC[C@@H](c4nnc(C)o4)[C@H]3C2)ncn1.
What is the InChIKey of (4R,4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The InChIKey is HJOPBEMBTUQQNY-JHJVBQTASA-N. The full InChI is InChI=1S/C16H21N5O3/c1-10-19-20-16(24-10)11-4-6-23-13-3-5-21(8-12(11)13)14-7-15(22-2)18-9-17-14/h7,9,11-13H,3-6,8H2,1-2H3/t11-,12-,13-/m1/s1.
What are the key properties of (4R,4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
(4R,4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine has a molecular weight of 331.38 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aR)-6-(6-methoxypyrimidin-4-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is sourced from PubChem (CID 97388772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).