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

C19H27N3O3 — CID 97364744

IUPAC2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[C@@H]1COC[C@H]2CN(Cc3ccncc3)C[C@@H]12)N1CCOCC1
InChIInChI=1S/C19H27N3O3/c23-19(22-5-7-24-8-6-22)9-16-13-25-14-17-11-21(12-18(16)17)10-15-1-3-20-4-2-15/h1-4,16-18H,5-14H2/t16-,17-,18+/m1/s1
InChIKeyHEBFIIHURIOXHS-KURKYZTESA-N
MW345.44 g/mol
LogP1.02
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-morpholin-4-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-morpholin-4-ylethanone (PubChem CID 97364744) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 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-morpholin-4-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-morpholin-4-ylethanone
PubChem CID97364744
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
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-morpholin-4-ylethanone
SMILESO=C(C[C@@H]1COC[C@H]2CN(Cc3ccncc3)C[C@@H]12)N1CCOCC1
InChIInChI=1S/C19H27N3O3/c23-19(22-5-7-24-8-6-22)9-16-13-25-14-17-11-21(12-18(16)17)10-15-1-3-20-4-2-15/h1-4,16-18H,5-14H2/t16-,17-,18+/m1/s1
InChIKeyHEBFIIHURIOXHS-KURKYZTESA-N
XLogP1.02
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-morpholin-4-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-morpholin-4-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-morpholin-4-ylethanone (CID 97364744) 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-morpholin-4-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-morpholin-4-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-morpholin-4-ylethanone is O=C(C[C@@H]1COC[C@H]2CN(Cc3ccncc3)C[C@@H]12)N1CCOCC1.
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-morpholin-4-ylethanone?
The InChIKey is HEBFIIHURIOXHS-KURKYZTESA-N. The full InChI is InChI=1S/C19H27N3O3/c23-19(22-5-7-24-8-6-22)9-16-13-25-14-17-11-21(12-18(16)17)10-15-1-3-20-4-2-15/h1-4,16-18H,5-14H2/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-morpholin-4-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-morpholin-4-ylethanone has a molecular weight of 345.44 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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-morpholin-4-ylethanone is sourced from PubChem (CID 97364744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).