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

C19H25N3O3 — CID 97364841

IUPAC(3S,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1noc(C)c1CN1C[C@H](OCc2ccncc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C19H25N3O3/c1-13-16(14(2)25-21-13)10-22-11-18(19-17(22)4-3-9-23-19)24-12-15-5-7-20-8-6-15/h5-8,17-19H,3-4,9-12H2,1-2H3/t17-,18+,19+/m1/s1
InChIKeyZDNLCQWJCQHOFI-QYZOEREBSA-N
MW343.43 g/mol
LogP2.64
Rot. Bonds5

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

(3S,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97364841) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3S,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97364841
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(3S,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1noc(C)c1CN1C[C@H](OCc2ccncc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C19H25N3O3/c1-13-16(14(2)25-21-13)10-22-11-18(19-17(22)4-3-9-23-19)24-12-15-5-7-20-8-6-15/h5-8,17-19H,3-4,9-12H2,1-2H3/t17-,18+,19+/m1/s1
InChIKeyZDNLCQWJCQHOFI-QYZOEREBSA-N
XLogP2.64
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3S,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97364841) is (3S,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3S,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Cc1noc(C)c1CN1C[C@H](OCc2ccncc2)[C@H]2OCCC[C@H]21.
What is the InChIKey of (3S,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is ZDNLCQWJCQHOFI-QYZOEREBSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13-16(14(2)25-21-13)10-22-11-18(19-17(22)4-3-9-23-19)24-12-15-5-7-20-8-6-15/h5-8,17-19H,3-4,9-12H2,1-2H3/t17-,18+,19+/m1/s1.
What are the key properties of (3S,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 343.43 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97364841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).