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

C23H26N2O4 — CID 158411509

IUPAC(4aR,8aS)-6-[3-[2-[4-(1-hydroxycyclopropyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(C#Cc4ccc(C5(O)CC5)cc4)C3)C[C@H]2C1
InChIInChI=1S/C23H26N2O4/c26-20-11-18-14-24(10-7-21(18)29-15-20)22(27)25-12-17(13-25)2-1-16-3-5-19(6-4-16)23(28)8-9-23/h3-6,17-18,21,28H,7-15H2/t18-,21+/m1/s1
InChIKeyGZJHZZYBOVAAAR-NQIIRXRSSA-N
MW394.47 g/mol
LogP1.75
Rot. Bonds1

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

(4aR,8aS)-6-[3-[2-[4-(1-hydroxycyclopropyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 158411509) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[2-[4-(1-hydroxycyclopropyl)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-[4-(1-hydroxycyclopropyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID158411509
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(4aR,8aS)-6-[3-[2-[4-(1-hydroxycyclopropyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(C#Cc4ccc(C5(O)CC5)cc4)C3)C[C@H]2C1
InChIInChI=1S/C23H26N2O4/c26-20-11-18-14-24(10-7-21(18)29-15-20)22(27)25-12-17(13-25)2-1-16-3-5-19(6-4-16)23(28)8-9-23/h3-6,17-18,21,28H,7-15H2/t18-,21+/m1/s1
InChIKeyGZJHZZYBOVAAAR-NQIIRXRSSA-N
XLogP1.75
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
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-[4-(1-hydroxycyclopropyl)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-[4-(1-hydroxycyclopropyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 158411509) is (4aR,8aS)-6-[3-[2-[4-(1-hydroxycyclopropyl)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-[4-(1-hydroxycyclopropyl)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-[4-(1-hydroxycyclopropyl)phenyl]ethynyl]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(C#Cc4ccc(C5(O)CC5)cc4)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-[2-[4-(1-hydroxycyclopropyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is GZJHZZYBOVAAAR-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H26N2O4/c26-20-11-18-14-24(10-7-21(18)29-15-20)22(27)25-12-17(13-25)2-1-16-3-5-19(6-4-16)23(28)8-9-23/h3-6,17-18,21,28H,7-15H2/t18-,21+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[2-[4-(1-hydroxycyclopropyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[2-[4-(1-hydroxycyclopropyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 394.47 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[2-[4-(1-hydroxycyclopropyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 158411509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).