(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

C19H23N3O2 — CID 97421177

IUPAC(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESc1cc(COC[C@]23COC[C@H]2CN(Cc2ccncc2)C3)ccn1
InChIInChI=1S/C19H23N3O2/c1-5-20-6-2-16(1)9-22-10-18-12-24-15-19(18,13-22)14-23-11-17-3-7-21-8-4-17/h1-8,18H,9-15H2/t18-,19-/m1/s1
InChIKeyRZWSBCVXMRWRQH-RTBURBONSA-N
MW325.41 g/mol
LogP2.14
Rot. Bonds6

About (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 97421177) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
PubChem CID97421177
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESc1cc(COC[C@]23COC[C@H]2CN(Cc2ccncc2)C3)ccn1
InChIInChI=1S/C19H23N3O2/c1-5-20-6-2-16(1)9-22-10-18-12-24-15-19(18,13-22)14-23-11-17-3-7-21-8-4-17/h1-8,18H,9-15H2/t18-,19-/m1/s1
InChIKeyRZWSBCVXMRWRQH-RTBURBONSA-N
XLogP2.14
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (CID 97421177) is (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is c1cc(COC[C@]23COC[C@H]2CN(Cc2ccncc2)C3)ccn1.
What is the InChIKey of (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The InChIKey is RZWSBCVXMRWRQH-RTBURBONSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-5-20-6-2-16(1)9-22-10-18-12-24-15-19(18,13-22)14-23-11-17-3-7-21-8-4-17/h1-8,18H,9-15H2/t18-,19-/m1/s1.
What are the key properties of (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 325.41 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is sourced from PubChem (CID 97421177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).