(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

C16H21N5O3 — CID 97388737

IUPAC(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
SMILESCOc1cc(N2CC[C@H]3OCC[C@@H](c4nc(C)no4)[C@H]3C2)ncn1
InChIInChI=1S/C16H21N5O3/c1-10-19-16(24-20-10)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
InChIKeyXPTPNIUCJDNRPR-JHJVBQTASA-N
MW331.38 g/mol
LogP1.58
Rot. Bonds3

About (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

(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 (PubChem CID 97388737) 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-(3-methyl-1,2,4-oxadiazol-5-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-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
PubChem CID97388737
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name(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
SMILESCOc1cc(N2CC[C@H]3OCC[C@@H](c4nc(C)no4)[C@H]3C2)ncn1
InChIInChI=1S/C16H21N5O3/c1-10-19-16(24-20-10)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
InChIKeyXPTPNIUCJDNRPR-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-(3-methyl-1,2,4-oxadiazol-5-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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
CID 97364748
(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;2,2,2-trifluoroacetic acid
CID 155862212
4-[4-(3-Isopropyl-1,2,4-oxadiazol-5-YL)piperidin-1-YL]-6-methoxypyrimidine
CID 50962035
(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,4aR,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367053
(4R,4aR,8aR)-N-cyclopropyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367060
(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)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97367158
(4R,4aS,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367184

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(N2CC[C@H]3OCC[C@@H](c4nc(C)no4)[C@H]3C2)ncn1.
What is the InChIKey of (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?
The InChIKey is XPTPNIUCJDNRPR-JHJVBQTASA-N. The full InChI is InChI=1S/C16H21N5O3/c1-10-19-16(24-20-10)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-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
(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 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-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is sourced from PubChem (CID 97388737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).