(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

C25H30N4O3 — CID 124808523

IUPAC(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
SMILESCOc1cccc(C(=O)N2CCC3(CC2)[C@H]2CN(Cc4cccnc4)C[C@H]2C(=O)N3C)c1
InChIInChI=1S/C25H30N4O3/c1-27-24(31)21-16-28(15-18-5-4-10-26-14-18)17-22(21)25(27)8-11-29(12-9-25)23(30)19-6-3-7-20(13-19)32-2/h3-7,10,13-14,21-22H,8-9,11-12,15-17H2,1-2H3/t21-,22+/m1/s1
InChIKeyHUMBUCWOEFMUCN-YADHBBJMSA-N
MW434.54 g/mol
LogP2.29
Rot. Bonds4

About (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

(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 (PubChem CID 124808523) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124808523
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name(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
SMILESCOc1cccc(C(=O)N2CCC3(CC2)[C@H]2CN(Cc4cccnc4)C[C@H]2C(=O)N3C)c1
InChIInChI=1S/C25H30N4O3/c1-27-24(31)21-16-28(15-18-5-4-10-26-14-18)17-22(21)25(27)8-11-29(12-9-25)23(30)19-6-3-7-20(13-19)32-2/h3-7,10,13-14,21-22H,8-9,11-12,15-17H2,1-2H3/t21-,22+/m1/s1
InChIKeyHUMBUCWOEFMUCN-YADHBBJMSA-N
XLogP2.29
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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'-[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
(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
(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
(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)-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
(3-methoxyphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 712550
(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)-1'-(3-chlorobenzoyl)-2-methyl-5-(2-methylpropyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 124810877
5-(2-methoxyethyl)-2-methyl-1'-(1H-pyrrole-3-carbonyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 131696241
(3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 70738871
(4S)-8-(3-methoxybenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97197781

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(C(=O)N2CCC3(CC2)[C@H]2CN(Cc4cccnc4)C[C@H]2C(=O)N3C)c1.
What is the InChIKey of (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?
The InChIKey is HUMBUCWOEFMUCN-YADHBBJMSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-27-24(31)21-16-28(15-18-5-4-10-26-14-18)17-22(21)25(27)8-11-29(12-9-25)23(30)19-6-3-7-20(13-19)32-2/h3-7,10,13-14,21-22H,8-9,11-12,15-17H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.54 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124808523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).