(3R,4aR,8aS)-6-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide

C16H24N4O3 — CID 97366407

IUPAC(3R,4aR,8aS)-6-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESCOc1cc(N2CC[C@@H]3OC[C@H](C(=O)N(C)C)C[C@@H]3C2)ncn1
InChIInChI=1S/C16H24N4O3/c1-19(2)16(21)12-6-11-8-20(5-4-13(11)23-9-12)14-7-15(22-3)18-10-17-14/h7,10-13H,4-6,8-9H2,1-3H3/t11-,12-,13+/m1/s1
InChIKeyFLLCWWAGOZLJJI-UPJWGTAASA-N
MW320.39 g/mol
LogP0.80
Rot. Bonds3

About (3R,4aR,8aS)-6-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide

(3R,4aR,8aS)-6-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (PubChem CID 97366407) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3R,4aR,8aS)-6-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R,4aR,8aS)-6-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
PubChem CID97366407
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name(3R,4aR,8aS)-6-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESCOc1cc(N2CC[C@@H]3OC[C@H](C(=O)N(C)C)C[C@@H]3C2)ncn1
InChIInChI=1S/C16H24N4O3/c1-19(2)16(21)12-6-11-8-20(5-4-13(11)23-9-12)14-7-15(22-3)18-10-17-14/h7,10-13H,4-6,8-9H2,1-3H3/t11-,12-,13+/m1/s1
InChIKeyFLLCWWAGOZLJJI-UPJWGTAASA-N
XLogP0.80
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8aS)-6-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The IUPAC name of (3R,4aR,8aS)-6-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (CID 97366407) is (3R,4aR,8aS)-6-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R,4aR,8aS)-6-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The canonical SMILES for (3R,4aR,8aS)-6-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is COc1cc(N2CC[C@@H]3OC[C@H](C(=O)N(C)C)C[C@@H]3C2)ncn1.
What is the InChIKey of (3R,4aR,8aS)-6-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The InChIKey is FLLCWWAGOZLJJI-UPJWGTAASA-N. The full InChI is InChI=1S/C16H24N4O3/c1-19(2)16(21)12-6-11-8-20(5-4-13(11)23-9-12)14-7-15(22-3)18-10-17-14/h7,10-13H,4-6,8-9H2,1-3H3/t11-,12-,13+/m1/s1.
What are the key properties of (3R,4aR,8aS)-6-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
(3R,4aR,8aS)-6-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide has a molecular weight of 320.39 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8aS)-6-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 97366407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).