(3aS,6aS)-2-(oxan-4-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

C19H28N2O2 — CID 97423240

IUPAC(3aS,6aS)-2-(oxan-4-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESc1cc(COC[C@@]23CCC[C@@H]2CN(C2CCOCC2)C3)ccn1
InChIInChI=1S/C19H28N2O2/c1-2-17-12-21(18-5-10-22-11-6-18)14-19(17,7-1)15-23-13-16-3-8-20-9-4-16/h3-4,8-9,17-18H,1-2,5-7,10-15H2/t17-,19+/m1/s1
InChIKeyBLWCCFHUECVIME-MJGOQNOKSA-N
MW316.44 g/mol
LogP2.88
Rot. Bonds5

About (3aS,6aS)-2-(oxan-4-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

(3aS,6aS)-2-(oxan-4-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 97423240) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3aS,6aS)-2-(oxan-4-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-2-(oxan-4-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID97423240
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(3aS,6aS)-2-(oxan-4-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESc1cc(COC[C@@]23CCC[C@@H]2CN(C2CCOCC2)C3)ccn1
InChIInChI=1S/C19H28N2O2/c1-2-17-12-21(18-5-10-22-11-6-18)14-19(17,7-1)15-23-13-16-3-8-20-9-4-16/h3-4,8-9,17-18H,1-2,5-7,10-15H2/t17-,19+/m1/s1
InChIKeyBLWCCFHUECVIME-MJGOQNOKSA-N
XLogP2.88
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-(oxan-4-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aS)-2-(oxan-4-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 97423240) is (3aS,6aS)-2-(oxan-4-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aS)-2-(oxan-4-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aS)-2-(oxan-4-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is c1cc(COC[C@@]23CCC[C@@H]2CN(C2CCOCC2)C3)ccn1.
What is the InChIKey of (3aS,6aS)-2-(oxan-4-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is BLWCCFHUECVIME-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-2-17-12-21(18-5-10-22-11-6-18)14-19(17,7-1)15-23-13-16-3-8-20-9-4-16/h3-4,8-9,17-18H,1-2,5-7,10-15H2/t17-,19+/m1/s1.
What are the key properties of (3aS,6aS)-2-(oxan-4-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aS,6aS)-2-(oxan-4-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 316.44 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-(oxan-4-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 97423240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).