(3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C18H27N3O4 — CID 155902215

IUPAC(3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCOc1cc(N2C[C@H](OCC3CCOCC3)[C@H]3OCCC[C@H]32)ncn1
InChIInChI=1S/C18H27N3O4/c1-22-17-9-16(19-12-20-17)21-10-15(18-14(21)3-2-6-24-18)25-11-13-4-7-23-8-5-13/h9,12-15,18H,2-8,10-11H2,1H3/t14-,15+,18+/m1/s1
InChIKeyPCTFUENXCLVMNA-VKJFTORMSA-N
MW349.43 g/mol
LogP1.66
Rot. Bonds5

About (3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 155902215) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID155902215
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name(3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCOc1cc(N2C[C@H](OCC3CCOCC3)[C@H]3OCCC[C@H]32)ncn1
InChIInChI=1S/C18H27N3O4/c1-22-17-9-16(19-12-20-17)21-10-15(18-14(21)3-2-6-24-18)25-11-13-4-7-23-8-5-13/h9,12-15,18H,2-8,10-11H2,1H3/t14-,15+,18+/m1/s1
InChIKeyPCTFUENXCLVMNA-VKJFTORMSA-N
XLogP1.66
TPSA65.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 155902215) is (3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is COc1cc(N2C[C@H](OCC3CCOCC3)[C@H]3OCCC[C@H]32)ncn1.
What is the InChIKey of (3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is PCTFUENXCLVMNA-VKJFTORMSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-22-17-9-16(19-12-20-17)21-10-15(18-14(21)3-2-6-24-18)25-11-13-4-7-23-8-5-13/h9,12-15,18H,2-8,10-11H2,1H3/t14-,15+,18+/m1/s1.
What are the key properties of (3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 349.43 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 155902215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).