[(3aR,7R,7aR)-2-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone

C17H24N4O4 — CID 97364691

IUPAC[(3aR,7R,7aR)-2-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone
SMILESCOc1cc(N2C[C@@H]3COC[C@H](C(=O)N4CCCCO4)[C@@H]3C2)ncn1
InChIInChI=1S/C17H24N4O4/c1-23-16-6-15(18-11-19-16)20-7-12-9-24-10-14(13(12)8-20)17(22)21-4-2-3-5-25-21/h6,11-14H,2-5,7-10H2,1H3/t12-,13-,14+/m1/s1
InChIKeyUDOCWUSQKCOJMX-MCIONIFRSA-N
MW348.40 g/mol
LogP0.74
Rot. Bonds3

About [(3aR,7R,7aR)-2-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone

[(3aR,7R,7aR)-2-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone (PubChem CID 97364691) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(3aR,7R,7aR)-2-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,7R,7aR)-2-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone
PubChem CID97364691
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name[(3aR,7R,7aR)-2-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone
SMILESCOc1cc(N2C[C@@H]3COC[C@H](C(=O)N4CCCCO4)[C@@H]3C2)ncn1
InChIInChI=1S/C17H24N4O4/c1-23-16-6-15(18-11-19-16)20-7-12-9-24-10-14(13(12)8-20)17(22)21-4-2-3-5-25-21/h6,11-14H,2-5,7-10H2,1H3/t12-,13-,14+/m1/s1
InChIKeyUDOCWUSQKCOJMX-MCIONIFRSA-N
XLogP0.74
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,7R,7aR)-2-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7R,7aR)-2-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone?
The IUPAC name of [(3aR,7R,7aR)-2-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone (CID 97364691) is [(3aR,7R,7aR)-2-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone.
What is the SMILES notation for [(3aR,7R,7aR)-2-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone?
The canonical SMILES for [(3aR,7R,7aR)-2-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone is COc1cc(N2C[C@@H]3COC[C@H](C(=O)N4CCCCO4)[C@@H]3C2)ncn1.
What is the InChIKey of [(3aR,7R,7aR)-2-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone?
The InChIKey is UDOCWUSQKCOJMX-MCIONIFRSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-23-16-6-15(18-11-19-16)20-7-12-9-24-10-14(13(12)8-20)17(22)21-4-2-3-5-25-21/h6,11-14H,2-5,7-10H2,1H3/t12-,13-,14+/m1/s1.
What are the key properties of [(3aR,7R,7aR)-2-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone?
[(3aR,7R,7aR)-2-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone has a molecular weight of 348.40 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7R,7aR)-2-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone is sourced from PubChem (CID 97364691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).