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

C22H26N2O4 — CID 158860087

IUPAC(4aR,8aS)-6-[3-[2-[2-(methoxymethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESCOCc1ccccc1C#CC1CN(C(=O)N2CC[C@@H]3OCC(=O)C[C@@H]3C2)C1
InChIInChI=1S/C22H26N2O4/c1-27-14-18-5-3-2-4-17(18)7-6-16-11-24(12-16)22(26)23-9-8-21-19(13-23)10-20(25)15-28-21/h2-5,16,19,21H,8-15H2,1H3/t19-,21+/m1/s1
InChIKeyJANVKNBVVQYESA-CTNGQTDRSA-N
MW382.46 g/mol
LogP1.92
Rot. Bonds2

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

(4aR,8aS)-6-[3-[2-[2-(methoxymethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 158860087) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[2-[2-(methoxymethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-[2-[2-(methoxymethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID158860087
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(4aR,8aS)-6-[3-[2-[2-(methoxymethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESCOCc1ccccc1C#CC1CN(C(=O)N2CC[C@@H]3OCC(=O)C[C@@H]3C2)C1
InChIInChI=1S/C22H26N2O4/c1-27-14-18-5-3-2-4-17(18)7-6-16-11-24(12-16)22(26)23-9-8-21-19(13-23)10-20(25)15-28-21/h2-5,16,19,21H,8-15H2,1H3/t19-,21+/m1/s1
InChIKeyJANVKNBVVQYESA-CTNGQTDRSA-N
XLogP1.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[2-[2-(methoxymethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[3-[2-[2-(methoxymethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 158860087) is (4aR,8aS)-6-[3-[2-[2-(methoxymethyl)phenyl]ethynyl]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-[2-[2-(methoxymethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[3-[2-[2-(methoxymethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is COCc1ccccc1C#CC1CN(C(=O)N2CC[C@@H]3OCC(=O)C[C@@H]3C2)C1.
What is the InChIKey of (4aR,8aS)-6-[3-[2-[2-(methoxymethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is JANVKNBVVQYESA-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-27-14-18-5-3-2-4-17(18)7-6-16-11-24(12-16)22(26)23-9-8-21-19(13-23)10-20(25)15-28-21/h2-5,16,19,21H,8-15H2,1H3/t19-,21+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[2-[2-(methoxymethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[2-[2-(methoxymethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 382.46 g/mol, XLogP of 1.92, 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-[2-[2-(methoxymethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 158860087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).