1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-pyridin-2-ylethanone

C19H21N3O3 — CID 97366217

IUPAC1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1C[C@@H](Oc2cccnc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C19H21N3O3/c23-18(11-14-5-1-2-9-21-14)22-13-17(19-16(22)7-4-10-24-19)25-15-6-3-8-20-12-15/h1-3,5-6,8-9,12,16-17,19H,4,7,10-11,13H2/t16-,17-,19+/m1/s1
InChIKeyPYOQOJXNFDAPGU-LMMKCTJWSA-N
MW339.39 g/mol
LogP1.86
Rot. Bonds4

About 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-pyridin-2-ylethanone

1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-pyridin-2-ylethanone (PubChem CID 97366217) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-pyridin-2-ylethanone
PubChem CID97366217
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1C[C@@H](Oc2cccnc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C19H21N3O3/c23-18(11-14-5-1-2-9-21-14)22-13-17(19-16(22)7-4-10-24-19)25-15-6-3-8-20-12-15/h1-3,5-6,8-9,12,16-17,19H,4,7,10-11,13H2/t16-,17-,19+/m1/s1
InChIKeyPYOQOJXNFDAPGU-LMMKCTJWSA-N
XLogP1.86
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-pyridin-2-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-pyridin-2-ylethanone (CID 97366217) is 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-pyridin-2-ylethanone is O=C(Cc1ccccn1)N1C[C@@H](Oc2cccnc2)[C@H]2OCCC[C@H]21.
What is the InChIKey of 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-pyridin-2-ylethanone?
The InChIKey is PYOQOJXNFDAPGU-LMMKCTJWSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-18(11-14-5-1-2-9-21-14)22-13-17(19-16(22)7-4-10-24-19)25-15-6-3-8-20-12-15/h1-3,5-6,8-9,12,16-17,19H,4,7,10-11,13H2/t16-,17-,19+/m1/s1.
What are the key properties of 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-pyridin-2-ylethanone?
1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-pyridin-2-ylethanone has a molecular weight of 339.39 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 97366217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).