[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,2-oxazol-5-yl)methanone

C18H22N4O3 — CID 97460510

IUPAC[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,2-oxazol-5-yl)methanone
SMILESCN(Cc1cccnc1)[C@@H]1CN(C(=O)c2ccno2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C18H22N4O3/c1-21(11-13-4-2-7-19-10-13)15-12-22(14-5-3-9-24-17(14)15)18(23)16-6-8-20-25-16/h2,4,6-8,10,14-15,17H,3,5,9,11-12H2,1H3/t14-,15-,17+/m1/s1
InChIKeyUKGOYIPBAZDRMC-INMHGKMJSA-N
MW342.40 g/mol
LogP1.57
Rot. Bonds4

About [(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,2-oxazol-5-yl)methanone

[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,2-oxazol-5-yl)methanone (PubChem CID 97460510) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is [(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,2-oxazol-5-yl)methanone
PubChem CID97460510
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,2-oxazol-5-yl)methanone
SMILESCN(Cc1cccnc1)[C@@H]1CN(C(=O)c2ccno2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C18H22N4O3/c1-21(11-13-4-2-7-19-10-13)15-12-22(14-5-3-9-24-17(14)15)18(23)16-6-8-20-25-16/h2,4,6-8,10,14-15,17H,3,5,9,11-12H2,1H3/t14-,15-,17+/m1/s1
InChIKeyUKGOYIPBAZDRMC-INMHGKMJSA-N
XLogP1.57
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,2-oxazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,2-oxazol-5-yl)methanone?
The IUPAC name of [(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,2-oxazol-5-yl)methanone (CID 97460510) is [(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,2-oxazol-5-yl)methanone is CN(Cc1cccnc1)[C@@H]1CN(C(=O)c2ccno2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of [(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,2-oxazol-5-yl)methanone?
The InChIKey is UKGOYIPBAZDRMC-INMHGKMJSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-21(11-13-4-2-7-19-10-13)15-12-22(14-5-3-9-24-17(14)15)18(23)16-6-8-20-25-16/h2,4,6-8,10,14-15,17H,3,5,9,11-12H2,1H3/t14-,15-,17+/m1/s1.
What are the key properties of [(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,2-oxazol-5-yl)methanone?
[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,2-oxazol-5-yl)methanone has a molecular weight of 342.40 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 97460510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).