1-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(1-ethylpiperidin-4-yl)ethanone

C18H30N2O — CID 133128203

IUPAC1-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(1-ethylpiperidin-4-yl)ethanone
SMILESCCN1CCC(CC(=O)N2C[C@H]3CC(C)=CC[C@H]3C2)CC1
InChIInChI=1S/C18H30N2O/c1-3-19-8-6-15(7-9-19)11-18(21)20-12-16-5-4-14(2)10-17(16)13-20/h4,15-17H,3,5-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyNZDJXDNHGRHXFH-DLBZAZTESA-N
MW290.45 g/mol
LogP2.92
Rot. Bonds3

About 1-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(1-ethylpiperidin-4-yl)ethanone

1-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(1-ethylpiperidin-4-yl)ethanone (PubChem CID 133128203) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(1-ethylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(1-ethylpiperidin-4-yl)ethanone
PubChem CID133128203
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name1-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(1-ethylpiperidin-4-yl)ethanone
SMILESCCN1CCC(CC(=O)N2C[C@H]3CC(C)=CC[C@H]3C2)CC1
InChIInChI=1S/C18H30N2O/c1-3-19-8-6-15(7-9-19)11-18(21)20-12-16-5-4-14(2)10-17(16)13-20/h4,15-17H,3,5-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyNZDJXDNHGRHXFH-DLBZAZTESA-N
XLogP2.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 3050744
CID 3050744
CID 3055356
CID 3055356
CID 3056763
CID 3056763
CID 646693
CID 646693
CID 110197850
CID 110197850
CID 44782287
CID 44782287
CID 91921279
CID 91921279
CID 91921468
CID 91921468
CID 41513
CID 41513
CID 3053001
CID 3053001
CID 3053002
CID 3053002
CID 312044
CID 312044

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(1-ethylpiperidin-4-yl)ethanone?
The IUPAC name of 1-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(1-ethylpiperidin-4-yl)ethanone (CID 133128203) is 1-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(1-ethylpiperidin-4-yl)ethanone.
What is the SMILES notation for 1-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(1-ethylpiperidin-4-yl)ethanone?
The canonical SMILES for 1-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(1-ethylpiperidin-4-yl)ethanone is CCN1CCC(CC(=O)N2C[C@H]3CC(C)=CC[C@H]3C2)CC1.
What is the InChIKey of 1-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(1-ethylpiperidin-4-yl)ethanone?
The InChIKey is NZDJXDNHGRHXFH-DLBZAZTESA-N. The full InChI is InChI=1S/C18H30N2O/c1-3-19-8-6-15(7-9-19)11-18(21)20-12-16-5-4-14(2)10-17(16)13-20/h4,15-17H,3,5-13H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 1-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(1-ethylpiperidin-4-yl)ethanone?
1-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(1-ethylpiperidin-4-yl)ethanone has a molecular weight of 290.45 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(1-ethylpiperidin-4-yl)ethanone is sourced from PubChem (CID 133128203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).