(3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one

C25H30N4O2 — CID 124808884

IUPAC(3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
SMILESCN1C(=O)[C@@H]2CN(Cc3cccnc3)C[C@@H]2C12CCN(C(=O)Cc1ccccc1)CC2
InChIInChI=1S/C25H30N4O2/c1-27-24(31)21-17-28(16-20-8-5-11-26-15-20)18-22(21)25(27)9-12-29(13-10-25)23(30)14-19-6-3-2-4-7-19/h2-8,11,15,21-22H,9-10,12-14,16-18H2,1H3/t21-,22+/m1/s1
InChIKeyJEEJPRMSVQWIFQ-YADHBBJMSA-N
MW418.54 g/mol
LogP2.21
Rot. Bonds4

About (3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one

(3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one (PubChem CID 124808884) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name(3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
PubChem CID124808884
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name(3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
SMILESCN1C(=O)[C@@H]2CN(Cc3cccnc3)C[C@@H]2C12CCN(C(=O)Cc1ccccc1)CC2
InChIInChI=1S/C25H30N4O2/c1-27-24(31)21-17-28(16-20-8-5-11-26-15-20)18-22(21)25(27)9-12-29(13-10-25)23(30)14-19-6-3-2-4-7-19/h2-8,11,15,21-22H,9-10,12-14,16-18H2,1H3/t21-,22+/m1/s1
InChIKeyJEEJPRMSVQWIFQ-YADHBBJMSA-N
XLogP2.21
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one with MolForge

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Related Compounds

(3aS,6aR)-1'-[2-(3-methoxyphenyl)acetyl]-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 97439144
(3aS,6aR)-2-methyl-1'-(pyridine-3-carbonyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 155901515
(3aS,6aR)-1'-(benzenesulfonyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155851689
(3aR,6aS)-1'-(3-methoxybenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 124808523
(3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 172894487
(3aS,6aR)-5-ethyl-1'-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid
CID 171693621
(3aR,6aS)-5-ethyl-1'-(4-methoxybenzoyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
CID 124831404
(3R)-1-methyl-3-phenyl-8-(2-pyridin-3-ylacetyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97195631
1-[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone
CID 110156144
1-(3-hydroxy-4,4-dimethylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 115276739
(6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
CID 98229184
1-methyl-2-oxo-8-(3-pyridin-3-ylpropanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72861938

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
The IUPAC name of (3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one (CID 124808884) is (3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one.
What is the SMILES notation for (3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
The canonical SMILES for (3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one is CN1C(=O)[C@@H]2CN(Cc3cccnc3)C[C@@H]2C12CCN(C(=O)Cc1ccccc1)CC2.
What is the InChIKey of (3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
The InChIKey is JEEJPRMSVQWIFQ-YADHBBJMSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-27-24(31)21-17-28(16-20-8-5-11-26-15-20)18-22(21)25(27)9-12-29(13-10-25)23(30)14-19-6-3-2-4-7-19/h2-8,11,15,21-22H,9-10,12-14,16-18H2,1H3/t21-,22+/m1/s1.
What are the key properties of (3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
(3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one has a molecular weight of 418.54 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one is sourced from PubChem (CID 124808884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).