(3aR,7aS)-2-(3,7-dimethylocta-2,6-dienyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C18H30N2O — CID 171146682

IUPAC(3aR,7aS)-2-(3,7-dimethylocta-2,6-dienyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCC(C)=CCCC(C)=CCN1C[C@H]2CCN(C)C(=O)[C@H]2C1
InChIInChI=1S/C18H30N2O/c1-14(2)6-5-7-15(3)8-11-20-12-16-9-10-19(4)18(21)17(16)13-20/h6,8,16-17H,5,7,9-13H2,1-4H3/t16-,17+/m1/s1
InChIKeyULBNKNLIMFBXTA-SJORKVTESA-N
MW290.45 g/mol
LogP3.09
Rot. Bonds5

About (3aR,7aS)-2-(3,7-dimethylocta-2,6-dienyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aR,7aS)-2-(3,7-dimethylocta-2,6-dienyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 171146682) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is (3aR,7aS)-2-(3,7-dimethylocta-2,6-dienyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aS)-2-(3,7-dimethylocta-2,6-dienyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID171146682
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name(3aR,7aS)-2-(3,7-dimethylocta-2,6-dienyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCC(C)=CCCC(C)=CCN1C[C@H]2CCN(C)C(=O)[C@H]2C1
InChIInChI=1S/C18H30N2O/c1-14(2)6-5-7-15(3)8-11-20-12-16-9-10-19(4)18(21)17(16)13-20/h6,8,16-17H,5,7,9-13H2,1-4H3/t16-,17+/m1/s1
InChIKeyULBNKNLIMFBXTA-SJORKVTESA-N
XLogP3.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-2-(3,7-dimethylocta-2,6-dienyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

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Related Compounds

1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-ethylpiperazine
CID 2059248
1-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]imidazolidine-2,4-dione
CID 11120734
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]piperazine
CID 70588103
2-[(3R,4S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118777184
(3aR,4S,7R,7aS)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 121355154
1-[1-propyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
CID 18598243
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]cyclohexan-1-one
CID 12619393
2-(3,7-dimethylocta-2,6-dienyl)cyclohexane-1,3-dione
CID 70579950
1-[1-(3-bromopropyl)-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)piperazin-2-yl]ethanone
CID 54408686
(3aR,7aS)-2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138383936
(3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138387669
2-tert-butyl-5-methyl-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3-one
CID 154980878

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(3,7-dimethylocta-2,6-dienyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aS)-2-(3,7-dimethylocta-2,6-dienyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 171146682) is (3aR,7aS)-2-(3,7-dimethylocta-2,6-dienyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aS)-2-(3,7-dimethylocta-2,6-dienyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aS)-2-(3,7-dimethylocta-2,6-dienyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is CC(C)=CCCC(C)=CCN1C[C@H]2CCN(C)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2-(3,7-dimethylocta-2,6-dienyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is ULBNKNLIMFBXTA-SJORKVTESA-N. The full InChI is InChI=1S/C18H30N2O/c1-14(2)6-5-7-15(3)8-11-20-12-16-9-10-19(4)18(21)17(16)13-20/h6,8,16-17H,5,7,9-13H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of (3aR,7aS)-2-(3,7-dimethylocta-2,6-dienyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-2-(3,7-dimethylocta-2,6-dienyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 290.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(3,7-dimethylocta-2,6-dienyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 171146682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).