1-[3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one

C17H22N2O2 — CID 133110656

IUPAC1-[3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one
SMILESCC1=CC[C@H]2CN(C(=O)CCn3ccccc3=O)C[C@H]2C1
InChIInChI=1S/C17H22N2O2/c1-13-5-6-14-11-19(12-15(14)10-13)17(21)7-9-18-8-3-2-4-16(18)20/h2-5,8,14-15H,6-7,9-12H2,1H3/t14-,15+/m0/s1
InChIKeyBSOBDMPMVWWICS-LSDHHAIUSA-N
MW286.37 g/mol
LogP2.05
Rot. Bonds3

About 1-[3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one

1-[3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one (PubChem CID 133110656) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-[3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one.

Molecular Properties

Compound Name1-[3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one
PubChem CID133110656
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name1-[3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one
SMILESCC1=CC[C@H]2CN(C(=O)CCn3ccccc3=O)C[C@H]2C1
InChIInChI=1S/C17H22N2O2/c1-13-5-6-14-11-19(12-15(14)10-13)17(21)7-9-18-8-3-2-4-16(18)20/h2-5,8,14-15H,6-7,9-12H2,1H3/t14-,15+/m0/s1
InChIKeyBSOBDMPMVWWICS-LSDHHAIUSA-N
XLogP2.05
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]pyridin-2-one;hydrochloride
CID 119580605
1-[3-[(3R)-3-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 96580971
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
1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
CID 91796498
1-[3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 96514400
1-[3-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 71926835
N-[(3S,4R)-1-[3-(2-oxo-1-pyridinyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 133132819
1-[3-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-oxopropyl]pyridin-2-one
CID 103726896
1-[3-[4-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 139000061
1-[3-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 95777816
1-[3-(3-benzoylpiperidin-1-yl)-3-oxopropyl]pyridin-2-one
CID 70747255
(4aS,8aS)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110147167

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one?
The IUPAC name of 1-[3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one (CID 133110656) is 1-[3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one.
What is the SMILES notation for 1-[3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one?
The canonical SMILES for 1-[3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one is CC1=CC[C@H]2CN(C(=O)CCn3ccccc3=O)C[C@H]2C1.
What is the InChIKey of 1-[3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one?
The InChIKey is BSOBDMPMVWWICS-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-13-5-6-14-11-19(12-15(14)10-13)17(21)7-9-18-8-3-2-4-16(18)20/h2-5,8,14-15H,6-7,9-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of 1-[3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one?
1-[3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one has a molecular weight of 286.37 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one is sourced from PubChem (CID 133110656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).