2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone

C19H27N3O2 — CID 97379930

IUPAC2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(C[C@@H]1COC[C@H]2CN(Cc3ccncc3)C[C@@H]12)N1CCCC1
InChIInChI=1S/C19H27N3O2/c23-19(22-7-1-2-8-22)9-16-13-24-14-17-11-21(12-18(16)17)10-15-3-5-20-6-4-15/h3-6,16-18H,1-2,7-14H2/t16-,17-,18+/m1/s1
InChIKeyDURSQUHEQPZVHR-KURKYZTESA-N
MW329.44 g/mol
LogP1.79
Rot. Bonds4

About 2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone

2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 97379930) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone
PubChem CID97379930
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(C[C@@H]1COC[C@H]2CN(Cc3ccncc3)C[C@@H]12)N1CCCC1
InChIInChI=1S/C19H27N3O2/c23-19(22-7-1-2-8-22)9-16-13-24-14-17-11-21(12-18(16)17)10-15-3-5-20-6-4-15/h3-6,16-18H,1-2,7-14H2/t16-,17-,18+/m1/s1
InChIKeyDURSQUHEQPZVHR-KURKYZTESA-N
XLogP1.79
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone (CID 97379930) is 2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone is O=C(C[C@@H]1COC[C@H]2CN(Cc3ccncc3)C[C@@H]12)N1CCCC1.
What is the InChIKey of 2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is DURSQUHEQPZVHR-KURKYZTESA-N. The full InChI is InChI=1S/C19H27N3O2/c23-19(22-7-1-2-8-22)9-16-13-24-14-17-11-21(12-18(16)17)10-15-3-5-20-6-4-15/h3-6,16-18H,1-2,7-14H2/t16-,17-,18+/m1/s1.
What are the key properties of 2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone?
2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 329.44 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 97379930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).