(4aR,7aS)-6-methyl-1-(2-methyl-3-phenylprop-2-enyl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one

C18H24N2O — CID 154740554

IUPAC(4aR,7aS)-6-methyl-1-(2-methyl-3-phenylprop-2-enyl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILESCC(=Cc1ccccc1)CN1CCC[C@H]2C(=O)N(C)C[C@H]21
InChIInChI=1S/C18H24N2O/c1-14(11-15-7-4-3-5-8-15)12-20-10-6-9-16-17(20)13-19(2)18(16)21/h3-5,7-8,11,16-17H,6,9-10,12-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyZNCWBXMOMCLRMM-IAGOWNOFSA-N
MW284.40 g/mol
LogP2.64
Rot. Bonds3

About (4aR,7aS)-6-methyl-1-(2-methyl-3-phenylprop-2-enyl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one

(4aR,7aS)-6-methyl-1-(2-methyl-3-phenylprop-2-enyl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 154740554) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is (4aR,7aS)-6-methyl-1-(2-methyl-3-phenylprop-2-enyl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aR,7aS)-6-methyl-1-(2-methyl-3-phenylprop-2-enyl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
PubChem CID154740554
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name(4aR,7aS)-6-methyl-1-(2-methyl-3-phenylprop-2-enyl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILESCC(=Cc1ccccc1)CN1CCC[C@H]2C(=O)N(C)C[C@H]21
InChIInChI=1S/C18H24N2O/c1-14(11-15-7-4-3-5-8-15)12-20-10-6-9-16-17(20)13-19(2)18(16)21/h3-5,7-8,11,16-17H,6,9-10,12-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyZNCWBXMOMCLRMM-IAGOWNOFSA-N
XLogP2.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,7aS)-6-methyl-1-(2-methyl-3-phenylprop-2-enyl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-methyl-1-(2-methyl-3-phenylprop-2-enyl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aR,7aS)-6-methyl-1-(2-methyl-3-phenylprop-2-enyl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (CID 154740554) is (4aR,7aS)-6-methyl-1-(2-methyl-3-phenylprop-2-enyl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aR,7aS)-6-methyl-1-(2-methyl-3-phenylprop-2-enyl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aR,7aS)-6-methyl-1-(2-methyl-3-phenylprop-2-enyl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is CC(=Cc1ccccc1)CN1CCC[C@H]2C(=O)N(C)C[C@H]21.
What is the InChIKey of (4aR,7aS)-6-methyl-1-(2-methyl-3-phenylprop-2-enyl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ZNCWBXMOMCLRMM-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H24N2O/c1-14(11-15-7-4-3-5-8-15)12-20-10-6-9-16-17(20)13-19(2)18(16)21/h3-5,7-8,11,16-17H,6,9-10,12-13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of (4aR,7aS)-6-methyl-1-(2-methyl-3-phenylprop-2-enyl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
(4aR,7aS)-6-methyl-1-(2-methyl-3-phenylprop-2-enyl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 284.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-methyl-1-(2-methyl-3-phenylprop-2-enyl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 154740554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).