(3R,3aS,7aR)-1-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C18H26N2O3 — CID 97366376

IUPAC(3R,3aS,7aR)-1-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1ccc(O[C@@H]2CN(CC3CCOCC3)[C@@H]3CCCO[C@@H]32)nc1
InChIInChI=1S/C18H26N2O3/c1-2-8-19-17(5-1)23-16-13-20(12-14-6-10-21-11-7-14)15-4-3-9-22-18(15)16/h1-2,5,8,14-16,18H,3-4,6-7,9-13H2/t15-,16-,18+/m1/s1
InChIKeyRACTXDBLIGAEKP-NUJGCVRESA-N
MW318.42 g/mol
LogP2.12
Rot. Bonds4

About (3R,3aS,7aR)-1-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3R,3aS,7aR)-1-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97366376) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (3R,3aS,7aR)-1-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3R,3aS,7aR)-1-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97366376
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(3R,3aS,7aR)-1-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1ccc(O[C@@H]2CN(CC3CCOCC3)[C@@H]3CCCO[C@@H]32)nc1
InChIInChI=1S/C18H26N2O3/c1-2-8-19-17(5-1)23-16-13-20(12-14-6-10-21-11-7-14)15-4-3-9-22-18(15)16/h1-2,5,8,14-16,18H,3-4,6-7,9-13H2/t15-,16-,18+/m1/s1
InChIKeyRACTXDBLIGAEKP-NUJGCVRESA-N
XLogP2.12
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aS,7aR)-1-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-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 (3R,3aS,7aR)-1-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3R,3aS,7aR)-1-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97366376) is (3R,3aS,7aR)-1-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3R,3aS,7aR)-1-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3R,3aS,7aR)-1-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is c1ccc(O[C@@H]2CN(CC3CCOCC3)[C@@H]3CCCO[C@@H]32)nc1.
What is the InChIKey of (3R,3aS,7aR)-1-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is RACTXDBLIGAEKP-NUJGCVRESA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-8-19-17(5-1)23-16-13-20(12-14-6-10-21-11-7-14)15-4-3-9-22-18(15)16/h1-2,5,8,14-16,18H,3-4,6-7,9-13H2/t15-,16-,18+/m1/s1.
What are the key properties of (3R,3aS,7aR)-1-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3R,3aS,7aR)-1-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 318.42 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-1-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97366376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).