(3aR,6aS)-5-acetyl-N-(3-methoxyphenyl)-2-methyl-1-oxospiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide

C21H28N4O4 — CID 125234117

IUPAC(3aR,6aS)-5-acetyl-N-(3-methoxyphenyl)-2-methyl-1-oxospiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide
SMILESCOc1cccc(NC(=O)N2CCC3(CC2)[C@H]2CN(C(C)=O)C[C@H]2C(=O)N3C)c1
InChIInChI=1S/C21H28N4O4/c1-14(26)25-12-17-18(13-25)21(23(2)19(17)27)7-9-24(10-8-21)20(28)22-15-5-4-6-16(11-15)29-3/h4-6,11,17-18H,7-10,12-13H2,1-3H3,(H,22,28)/t17-,18+/m1/s1
InChIKeyVXMMCNXVNXXQLT-MSOLQXFVSA-N
MW400.48 g/mol
LogP1.63
Rot. Bonds2

About (3aR,6aS)-5-acetyl-N-(3-methoxyphenyl)-2-methyl-1-oxospiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide

(3aR,6aS)-5-acetyl-N-(3-methoxyphenyl)-2-methyl-1-oxospiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide (PubChem CID 125234117) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (3aR,6aS)-5-acetyl-N-(3-methoxyphenyl)-2-methyl-1-oxospiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-5-acetyl-N-(3-methoxyphenyl)-2-methyl-1-oxospiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide
PubChem CID125234117
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name(3aR,6aS)-5-acetyl-N-(3-methoxyphenyl)-2-methyl-1-oxospiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide
SMILESCOc1cccc(NC(=O)N2CCC3(CC2)[C@H]2CN(C(C)=O)C[C@H]2C(=O)N3C)c1
InChIInChI=1S/C21H28N4O4/c1-14(26)25-12-17-18(13-25)21(23(2)19(17)27)7-9-24(10-8-21)20(28)22-15-5-4-6-16(11-15)29-3/h4-6,11,17-18H,7-10,12-13H2,1-3H3,(H,22,28)/t17-,18+/m1/s1
InChIKeyVXMMCNXVNXXQLT-MSOLQXFVSA-N
XLogP1.63
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-5-acetyl-N-(3-methoxyphenyl)-2-methyl-1-oxospiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide with MolForge

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Related Compounds

(3aS,6aR)-5-ethyl-N-(3-methoxyphenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid
CID 155869598
N-(3-methoxyphenyl)-4-methyl-4-(methylamino)piperidine-1-carboxamide
CID 115304682
13-acetyl-N-(3-methoxyphenyl)-3-methyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 131644903
N-(3-methoxyphenyl)-4-sulfamoylpiperazine-1-carboxamide
CID 61321561
4-cyclopentyl-4-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 23071820
(3R)-3-hydroxy-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63362733
N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride
CID 169490453
4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 90589407
3-hydroxy-N-(3-methoxyphenyl)-4-methylpiperidine-1-carboxamide
CID 103896298
4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 61320986
N-(3-methoxyphenyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxamide
CID 135094445
N-(3-methoxyphenyl)-2-methyl-10-methylsulfonyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 131639855

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-acetyl-N-(3-methoxyphenyl)-2-methyl-1-oxospiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide?
The IUPAC name of (3aR,6aS)-5-acetyl-N-(3-methoxyphenyl)-2-methyl-1-oxospiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide (CID 125234117) is (3aR,6aS)-5-acetyl-N-(3-methoxyphenyl)-2-methyl-1-oxospiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for (3aR,6aS)-5-acetyl-N-(3-methoxyphenyl)-2-methyl-1-oxospiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide?
The canonical SMILES for (3aR,6aS)-5-acetyl-N-(3-methoxyphenyl)-2-methyl-1-oxospiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide is COc1cccc(NC(=O)N2CCC3(CC2)[C@H]2CN(C(C)=O)C[C@H]2C(=O)N3C)c1.
What is the InChIKey of (3aR,6aS)-5-acetyl-N-(3-methoxyphenyl)-2-methyl-1-oxospiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide?
The InChIKey is VXMMCNXVNXXQLT-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-14(26)25-12-17-18(13-25)21(23(2)19(17)27)7-9-24(10-8-21)20(28)22-15-5-4-6-16(11-15)29-3/h4-6,11,17-18H,7-10,12-13H2,1-3H3,(H,22,28)/t17-,18+/m1/s1.
What are the key properties of (3aR,6aS)-5-acetyl-N-(3-methoxyphenyl)-2-methyl-1-oxospiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide?
(3aR,6aS)-5-acetyl-N-(3-methoxyphenyl)-2-methyl-1-oxospiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-acetyl-N-(3-methoxyphenyl)-2-methyl-1-oxospiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 125234117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).