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

C18H22N4O3 — CID 97461599

IUPAC(3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCOc1cc(N2C[C@H](OCc3cccnc3)[C@H]3OCCC[C@H]32)ncn1
InChIInChI=1S/C18H22N4O3/c1-23-17-8-16(20-12-21-17)22-10-15(18-14(22)5-3-7-24-18)25-11-13-4-2-6-19-9-13/h2,4,6,8-9,12,14-15,18H,3,5,7,10-11H2,1H3/t14-,15+,18+/m1/s1
InChIKeyZPLPCFNYOCZQBP-VKJFTORMSA-N
MW342.40 g/mol
LogP1.83
Rot. Bonds5

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

(3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97461599) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(pyridin-3-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-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97461599
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCOc1cc(N2C[C@H](OCc3cccnc3)[C@H]3OCCC[C@H]32)ncn1
InChIInChI=1S/C18H22N4O3/c1-23-17-8-16(20-12-21-17)22-10-15(18-14(22)5-3-7-24-18)25-11-13-4-2-6-19-9-13/h2,4,6,8-9,12,14-15,18H,3,5,7,10-11H2,1H3/t14-,15+,18+/m1/s1
InChIKeyZPLPCFNYOCZQBP-VKJFTORMSA-N
XLogP1.83
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(pyridin-3-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-(pyridin-3-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-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97461599) is (3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(pyridin-3-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-(pyridin-3-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-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is COc1cc(N2C[C@H](OCc3cccnc3)[C@H]3OCCC[C@H]32)ncn1.
What is the InChIKey of (3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is ZPLPCFNYOCZQBP-VKJFTORMSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-23-17-8-16(20-12-21-17)22-10-15(18-14(22)5-3-7-24-18)25-11-13-4-2-6-19-9-13/h2,4,6,8-9,12,14-15,18H,3,5,7,10-11H2,1H3/t14-,15+,18+/m1/s1.
What are the key properties of (3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 342.40 g/mol, XLogP of 1.83, 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-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97461599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).