(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

C16H21N5O3 — CID 97364748

IUPAC(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
SMILESCOc1cc(N2C[C@@H]3COC[C@@H](Cc4nc(C)no4)[C@@H]3C2)ncn1
InChIInChI=1S/C16H21N5O3/c1-10-19-16(24-20-10)3-11-7-23-8-12-5-21(6-13(11)12)14-4-15(22-2)18-9-17-14/h4,9,11-13H,3,5-8H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyAIHVZRUTAVLJNC-UPJWGTAASA-N
MW331.38 g/mol
LogP1.12
Rot. Bonds4

About (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

(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 (PubChem CID 97364748) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97364748
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name(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
SMILESCOc1cc(N2C[C@@H]3COC[C@@H](Cc4nc(C)no4)[C@@H]3C2)ncn1
InChIInChI=1S/C16H21N5O3/c1-10-19-16(24-20-10)3-11-7-23-8-12-5-21(6-13(11)12)14-4-15(22-2)18-9-17-14/h4,9,11-13H,3,5-8H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyAIHVZRUTAVLJNC-UPJWGTAASA-N
XLogP1.12
TPSA86.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(N2C[C@@H]3COC[C@@H](Cc4nc(C)no4)[C@@H]3C2)ncn1.
What is the InChIKey of (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?
The InChIKey is AIHVZRUTAVLJNC-UPJWGTAASA-N. The full InChI is InChI=1S/C16H21N5O3/c1-10-19-16(24-20-10)3-11-7-23-8-12-5-21(6-13(11)12)14-4-15(22-2)18-9-17-14/h4,9,11-13H,3,5-8H2,1-2H3/t11-,12-,13+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 331.38 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97364748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).