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

C23H28N4O4 — CID 158382300

IUPAC(4aR,8aS)-6-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4nc(-c5ccccc5)no4)CC3)C[C@H]2C1
InChIInChI=1S/C23H28N4O4/c28-19-13-18-14-27(11-8-20(18)30-15-19)23(29)26-9-6-16(7-10-26)12-21-24-22(25-31-21)17-4-2-1-3-5-17/h1-5,16,18,20H,6-15H2/t18-,20+/m1/s1
InChIKeyGVYDWMFSZJLZGR-QUCCMNQESA-N
MW424.50 g/mol
LogP2.79
Rot. Bonds3

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

(4aR,8aS)-6-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 158382300) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID158382300
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name(4aR,8aS)-6-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4nc(-c5ccccc5)no4)CC3)C[C@H]2C1
InChIInChI=1S/C23H28N4O4/c28-19-13-18-14-27(11-8-20(18)30-15-19)23(29)26-9-6-16(7-10-26)12-21-24-22(25-31-21)17-4-2-1-3-5-17/h1-5,16,18,20H,6-15H2/t18-,20+/m1/s1
InChIKeyGVYDWMFSZJLZGR-QUCCMNQESA-N
XLogP2.79
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4aR,8aS)-6-(3-phenylazetidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 161180636
(4aR,8aS)-6-[4-[(5-cyclopropyl-4-methyl-3-pyridinyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 161336935
(4R)-1-(3,4-dimethylphenyl)-4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 92898912
(4aS,8aS)-6-[3-(4-tert-butylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 161344749
(4aR,8aS)-6-[4-[(2,4-difluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 160752782
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 9225619
(4aR,8aS)-6-[3-(3-bromophenyl)pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 159636574
3-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 71261689
2-(3,4-diethoxyphenyl)-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 91888829
(4aR,8aS)-6-[4-[(2-fluoro-4-methoxyphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 159095971
(4aR,8aS)-6-[3-[4-[(5-fluoro-3-pyridinyl)oxy]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 161288332
2-(4-methoxyphenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 91916671

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 158382300) is (4aR,8aS)-6-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4nc(-c5ccccc5)no4)CC3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is GVYDWMFSZJLZGR-QUCCMNQESA-N. The full InChI is InChI=1S/C23H28N4O4/c28-19-13-18-14-27(11-8-20(18)30-15-19)23(29)26-9-6-16(7-10-26)12-21-24-22(25-31-21)17-4-2-1-3-5-17/h1-5,16,18,20H,6-15H2/t18-,20+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 424.50 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 158382300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).