(4aR,8aS)-6-[3-[4-(oxetan-3-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

C21H26N2O4 — CID 159851936

IUPAC(4aR,8aS)-6-[3-[4-(oxetan-3-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(C5COC5)cc4)C3)C[C@H]2C1
InChIInChI=1S/C21H26N2O4/c24-19-7-16-8-22(6-5-20(16)27-13-19)21(25)23-9-17(10-23)14-1-3-15(4-2-14)18-11-26-12-18/h1-4,16-18,20H,5-13H2/t16-,20+/m1/s1
InChIKeyNQAWIRLUJVGNLN-UZLBHIALSA-N
MW370.45 g/mol
LogP2.00
Rot. Bonds2

About (4aR,8aS)-6-[3-[4-(oxetan-3-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

(4aR,8aS)-6-[3-[4-(oxetan-3-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 159851936) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[4-(oxetan-3-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-[4-(oxetan-3-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID159851936
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(4aR,8aS)-6-[3-[4-(oxetan-3-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(C5COC5)cc4)C3)C[C@H]2C1
InChIInChI=1S/C21H26N2O4/c24-19-7-16-8-22(6-5-20(16)27-13-19)21(25)23-9-17(10-23)14-1-3-15(4-2-14)18-11-26-12-18/h1-4,16-18,20H,5-13H2/t16-,20+/m1/s1
InChIKeyNQAWIRLUJVGNLN-UZLBHIALSA-N
XLogP2.00
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[3-[4-(oxetan-3-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[4-(oxetan-3-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[3-[4-(oxetan-3-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 159851936) is (4aR,8aS)-6-[3-[4-(oxetan-3-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[3-[4-(oxetan-3-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[3-[4-(oxetan-3-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(C5COC5)cc4)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-[4-(oxetan-3-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is NQAWIRLUJVGNLN-UZLBHIALSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-19-7-16-8-22(6-5-20(16)27-13-19)21(25)23-9-17(10-23)14-1-3-15(4-2-14)18-11-26-12-18/h1-4,16-18,20H,5-13H2/t16-,20+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[4-(oxetan-3-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[4-(oxetan-3-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 370.45 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[4-(oxetan-3-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 159851936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).