(3aS,4R,6aS)-5-[2-(dimethylamino)acetyl]-4-(2-methylphenyl)-N-pentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;acetic acid

C25H40N4O4 — CID 171711730

IUPAC(3aS,4R,6aS)-5-[2-(dimethylamino)acetyl]-4-(2-methylphenyl)-N-pentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;acetic acid
SMILESCC(=O)O.CCCCCNC(=O)N1C[C@@H]2CN(C(=O)CN(C)C)[C@@H](c3ccccc3C)[C@@H]2C1
InChIInChI=1S/C23H36N4O2.C2H4O2/c1-5-6-9-12-24-23(29)26-13-18-14-27(21(28)16-25(3)4)22(20(18)15-26)19-11-8-7-10-17(19)2;1-2(3)4/h7-8,10-11,18,20,22H,5-6,9,12-16H2,1-4H3,(H,24,29);1H3,(H,3,4)/t18-,20-,22+;/m1./s1
InChIKeyRFWCDGMOXKXQRQ-WTHRFEQYSA-N
MW460.62 g/mol
LogP2.98
Rot. Bonds7

About (3aS,4R,6aS)-5-[2-(dimethylamino)acetyl]-4-(2-methylphenyl)-N-pentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;acetic acid

(3aS,4R,6aS)-5-[2-(dimethylamino)acetyl]-4-(2-methylphenyl)-N-pentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;acetic acid (PubChem CID 171711730) has the molecular formula C25H40N4O4 and a molecular weight of 460.62 g/mol. Its IUPAC name is (3aS,4R,6aS)-5-[2-(dimethylamino)acetyl]-4-(2-methylphenyl)-N-pentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;acetic acid.

Molecular Properties

Compound Name(3aS,4R,6aS)-5-[2-(dimethylamino)acetyl]-4-(2-methylphenyl)-N-pentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;acetic acid
PubChem CID171711730
Molecular FormulaC25H40N4O4
Molecular Weight460.62 g/mol
Exact Mass460.30
IUPAC Name(3aS,4R,6aS)-5-[2-(dimethylamino)acetyl]-4-(2-methylphenyl)-N-pentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;acetic acid
SMILESCC(=O)O.CCCCCNC(=O)N1C[C@@H]2CN(C(=O)CN(C)C)[C@@H](c3ccccc3C)[C@@H]2C1
InChIInChI=1S/C23H36N4O2.C2H4O2/c1-5-6-9-12-24-23(29)26-13-18-14-27(21(28)16-25(3)4)22(20(18)15-26)19-11-8-7-10-17(19)2;1-2(3)4/h7-8,10-11,18,20,22H,5-6,9,12-16H2,1-4H3,(H,24,29);1H3,(H,3,4)/t18-,20-,22+;/m1./s1
InChIKeyRFWCDGMOXKXQRQ-WTHRFEQYSA-N
XLogP2.98
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4R,6aS)-5-[2-(dimethylamino)acetyl]-4-(2-methylphenyl)-N-pentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;acetic acid with MolForge

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Related Compounds

1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;dihydrochloride
CID 171325447
1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid
CID 171708053
1-[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxypropan-1-one
CID 171389133
1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80566149
1-[(3aR,4S,6aS)-2-(3-methoxypropanoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-methylpentan-1-one
CID 170504238
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166615308
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166621782
1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 171387013
1-[(3aR,4S,6aS)-2-(2-amino-6-methylpyrimidine-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 170513177
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166616245
1-[(3aR,4S,6aS)-5-(3-fluoro-5-methylbenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone
CID 171911751
4-(1,5-dimethylpyrazol-4-yl)-N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 171648474

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aS)-5-[2-(dimethylamino)acetyl]-4-(2-methylphenyl)-N-pentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;acetic acid?
The IUPAC name of (3aS,4R,6aS)-5-[2-(dimethylamino)acetyl]-4-(2-methylphenyl)-N-pentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;acetic acid (CID 171711730) is (3aS,4R,6aS)-5-[2-(dimethylamino)acetyl]-4-(2-methylphenyl)-N-pentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;acetic acid.
What is the SMILES notation for (3aS,4R,6aS)-5-[2-(dimethylamino)acetyl]-4-(2-methylphenyl)-N-pentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;acetic acid?
The canonical SMILES for (3aS,4R,6aS)-5-[2-(dimethylamino)acetyl]-4-(2-methylphenyl)-N-pentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;acetic acid is CC(=O)O.CCCCCNC(=O)N1C[C@@H]2CN(C(=O)CN(C)C)[C@@H](c3ccccc3C)[C@@H]2C1.
What is the InChIKey of (3aS,4R,6aS)-5-[2-(dimethylamino)acetyl]-4-(2-methylphenyl)-N-pentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;acetic acid?
The InChIKey is RFWCDGMOXKXQRQ-WTHRFEQYSA-N. The full InChI is InChI=1S/C23H36N4O2.C2H4O2/c1-5-6-9-12-24-23(29)26-13-18-14-27(21(28)16-25(3)4)22(20(18)15-26)19-11-8-7-10-17(19)2;1-2(3)4/h7-8,10-11,18,20,22H,5-6,9,12-16H2,1-4H3,(H,24,29);1H3,(H,3,4)/t18-,20-,22+;/m1./s1.
What are the key properties of (3aS,4R,6aS)-5-[2-(dimethylamino)acetyl]-4-(2-methylphenyl)-N-pentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;acetic acid?
(3aS,4R,6aS)-5-[2-(dimethylamino)acetyl]-4-(2-methylphenyl)-N-pentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;acetic acid has a molecular weight of 460.62 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aS)-5-[2-(dimethylamino)acetyl]-4-(2-methylphenyl)-N-pentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;acetic acid is sourced from PubChem (CID 171711730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).