4-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-ethylpyridin-2-one

C23H29N3O4 — CID 172664665

IUPAC4-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-ethylpyridin-2-one
SMILESCCn1ccc(C(=O)N2C[C@H]3C[C@@H](Oc4ccc(C)nc4C)[C@H](O)C[C@H]3C2)cc1=O
InChIInChI=1S/C23H29N3O4/c1-4-25-8-7-16(11-22(25)28)23(29)26-12-17-9-19(27)21(10-18(17)13-26)30-20-6-5-14(2)24-15(20)3/h5-8,11,17-19,21,27H,4,9-10,12-13H2,1-3H3/t17-,18+,19+,21+/m0/s1
InChIKeyXPAMXANOQHFPAE-QEUVDIPISA-N
MW411.50 g/mol
LogP2.17
Rot. Bonds4

About 4-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-ethylpyridin-2-one

4-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-ethylpyridin-2-one (PubChem CID 172664665) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-ethylpyridin-2-one.

Molecular Properties

Compound Name4-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-ethylpyridin-2-one
PubChem CID172664665
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name4-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-ethylpyridin-2-one
SMILESCCn1ccc(C(=O)N2C[C@H]3C[C@@H](Oc4ccc(C)nc4C)[C@H](O)C[C@H]3C2)cc1=O
InChIInChI=1S/C23H29N3O4/c1-4-25-8-7-16(11-22(25)28)23(29)26-12-17-9-19(27)21(10-18(17)13-26)30-20-6-5-14(2)24-15(20)3/h5-8,11,17-19,21,27H,4,9-10,12-13H2,1-3H3/t17-,18+,19+,21+/m0/s1
InChIKeyXPAMXANOQHFPAE-QEUVDIPISA-N
XLogP2.17
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-ethylpyridin-2-one with MolForge

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Related Compounds

1-[3-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one
CID 172672801
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 172656426
1-[2-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-3-methylimidazolidin-2-one
CID 172668673
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone
CID 172658201
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-aminocyclopentyl)methanone
CID 172662130
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanone
CID 172673893
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dimethylimidazo[4,5-b]pyridin-7-yl)methanone
CID 172661866
4-(azocane-1-carbonyl)-1-ethylpyridin-2-one
CID 74249419
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175641100
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172672510
[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-dimethyl-3-pyridinyl)methanone
CID 172656088
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172661089

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-ethylpyridin-2-one?
The IUPAC name of 4-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-ethylpyridin-2-one (CID 172664665) is 4-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-ethylpyridin-2-one.
What is the SMILES notation for 4-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-ethylpyridin-2-one?
The canonical SMILES for 4-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-ethylpyridin-2-one is CCn1ccc(C(=O)N2C[C@H]3C[C@@H](Oc4ccc(C)nc4C)[C@H](O)C[C@H]3C2)cc1=O.
What is the InChIKey of 4-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-ethylpyridin-2-one?
The InChIKey is XPAMXANOQHFPAE-QEUVDIPISA-N. The full InChI is InChI=1S/C23H29N3O4/c1-4-25-8-7-16(11-22(25)28)23(29)26-12-17-9-19(27)21(10-18(17)13-26)30-20-6-5-14(2)24-15(20)3/h5-8,11,17-19,21,27H,4,9-10,12-13H2,1-3H3/t17-,18+,19+,21+/m0/s1.
What are the key properties of 4-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-ethylpyridin-2-one?
4-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-ethylpyridin-2-one has a molecular weight of 411.50 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-ethylpyridin-2-one is sourced from PubChem (CID 172664665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).