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

C22H28N2O3 — CID 157106921

IUPAC(4aR,8aS)-6-[3-(4-cyclobutylphenyl)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(C5CCC5)cc4)C3)C[C@H]2C1
InChIInChI=1S/C22H28N2O3/c25-20-10-18-11-23(9-8-21(18)27-14-20)22(26)24-12-19(13-24)17-6-4-16(5-7-17)15-2-1-3-15/h4-7,15,18-19,21H,1-3,8-14H2/t18-,21+/m1/s1
InChIKeyAGKCWTYKRDCJIB-NQIIRXRSSA-N
MW368.48 g/mol
LogP3.15
Rot. Bonds2

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

(4aR,8aS)-6-[3-(4-cyclobutylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 157106921) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-(4-cyclobutylphenyl)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-cyclobutylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID157106921
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(4aR,8aS)-6-[3-(4-cyclobutylphenyl)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(C5CCC5)cc4)C3)C[C@H]2C1
InChIInChI=1S/C22H28N2O3/c25-20-10-18-11-23(9-8-21(18)27-14-20)22(26)24-12-19(13-24)17-6-4-16(5-7-17)15-2-1-3-15/h4-7,15,18-19,21H,1-3,8-14H2/t18-,21+/m1/s1
InChIKeyAGKCWTYKRDCJIB-NQIIRXRSSA-N
XLogP3.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-(4-cyclobutylphenyl)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-cyclobutylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 157106921) is (4aR,8aS)-6-[3-(4-cyclobutylphenyl)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-cyclobutylphenyl)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-cyclobutylphenyl)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(C5CCC5)cc4)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-(4-cyclobutylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is AGKCWTYKRDCJIB-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H28N2O3/c25-20-10-18-11-23(9-8-21(18)27-14-20)22(26)24-12-19(13-24)17-6-4-16(5-7-17)15-2-1-3-15/h4-7,15,18-19,21H,1-3,8-14H2/t18-,21+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-(4-cyclobutylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-(4-cyclobutylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 368.48 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-(4-cyclobutylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 157106921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).