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

C23H30N2O4 — CID 158052889

IUPAC(4aR,8aS)-6-[3-[4-(oxan-4-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(C5CCOCC5)cc4)C3)C[C@H]2C1
InChIInChI=1S/C23H30N2O4/c26-21-11-19-12-24(8-5-22(19)29-15-21)23(27)25-13-20(14-25)17-3-1-16(2-4-17)18-6-9-28-10-7-18/h1-4,18-20,22H,5-15H2/t19-,22+/m1/s1
InChIKeyFJRSHCSWBVXBIE-KNQAVFIVSA-N
MW398.50 g/mol
LogP2.78
Rot. Bonds2

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

(4aR,8aS)-6-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 158052889) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[4-(oxan-4-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-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID158052889
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name(4aR,8aS)-6-[3-[4-(oxan-4-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(C5CCOCC5)cc4)C3)C[C@H]2C1
InChIInChI=1S/C23H30N2O4/c26-21-11-19-12-24(8-5-22(19)29-15-21)23(27)25-13-20(14-25)17-3-1-16(2-4-17)18-6-9-28-10-7-18/h1-4,18-20,22H,5-15H2/t19-,22+/m1/s1
InChIKeyFJRSHCSWBVXBIE-KNQAVFIVSA-N
XLogP2.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[3-[4-(oxan-4-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-(oxan-4-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-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 158052889) is (4aR,8aS)-6-[3-[4-(oxan-4-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-(oxan-4-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-(oxan-4-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(C5CCOCC5)cc4)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is FJRSHCSWBVXBIE-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H30N2O4/c26-21-11-19-12-24(8-5-22(19)29-15-21)23(27)25-13-20(14-25)17-3-1-16(2-4-17)18-6-9-28-10-7-18/h1-4,18-20,22H,5-15H2/t19-,22+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 398.50 g/mol, XLogP of 2.78, 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-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 158052889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).