(3aS,4R,6aR)-2-[(1-cyclopropylimidazol-2-yl)methyl]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;acetic acid

C27H39N5O5 — CID 171329755

IUPAC(3aS,4R,6aR)-2-[(1-cyclopropylimidazol-2-yl)methyl]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;acetic acid
SMILESCC(=O)O.CC(=O)O.Cc1ccccc1[C@H]1[C@@H]2CN(Cc3nccn3C3CC3)C[C@@H]2CN1C(=O)N(C)C
InChIInChI=1S/C23H31N5O.2C2H4O2/c1-16-6-4-5-7-19(16)22-20-14-26(12-17(20)13-28(22)23(29)25(2)3)15-21-24-10-11-27(21)18-8-9-18;2*1-2(3)4/h4-7,10-11,17-18,20,22H,8-9,12-15H2,1-3H3;2*1H3,(H,3,4)/t17-,20-,22+;;/m1../s1
InChIKeyMGFZPDPBNPKHTO-YKVPZSLSSA-N
MW513.64 g/mol
LogP3.49
Rot. Bonds4

About (3aS,4R,6aR)-2-[(1-cyclopropylimidazol-2-yl)methyl]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;acetic acid

(3aS,4R,6aR)-2-[(1-cyclopropylimidazol-2-yl)methyl]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;acetic acid (PubChem CID 171329755) has the molecular formula C27H39N5O5 and a molecular weight of 513.64 g/mol. Its IUPAC name is (3aS,4R,6aR)-2-[(1-cyclopropylimidazol-2-yl)methyl]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;acetic acid.

Molecular Properties

Compound Name(3aS,4R,6aR)-2-[(1-cyclopropylimidazol-2-yl)methyl]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;acetic acid
PubChem CID171329755
Molecular FormulaC27H39N5O5
Molecular Weight513.64 g/mol
Exact Mass513.30
IUPAC Name(3aS,4R,6aR)-2-[(1-cyclopropylimidazol-2-yl)methyl]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;acetic acid
SMILESCC(=O)O.CC(=O)O.Cc1ccccc1[C@H]1[C@@H]2CN(Cc3nccn3C3CC3)C[C@@H]2CN1C(=O)N(C)C
InChIInChI=1S/C23H31N5O.2C2H4O2/c1-16-6-4-5-7-19(16)22-20-14-26(12-17(20)13-28(22)23(29)25(2)3)15-21-24-10-11-27(21)18-8-9-18;2*1-2(3)4/h4-7,10-11,17-18,20,22H,8-9,12-15H2,1-3H3;2*1H3,(H,3,4)/t17-,20-,22+;;/m1../s1
InChIKeyMGFZPDPBNPKHTO-YKVPZSLSSA-N
XLogP3.49
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,4R,6aR)-2-[(1-cyclopropylimidazol-2-yl)methyl]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;acetic acid with MolForge

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Related Compounds

[(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171911149
(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
(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
2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
CID 171913047
1-[(3aR,4R,6aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone
CID 171385324
3-[[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1H-pyridin-2-one
CID 171907087
(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
4-[[(3S,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-N,N-dimethylbenzamide;dihydrochloride
CID 171330303
1-cyclopropyl-2-[(2-methylphenyl)methyl]imidazole
CID 67927146
[(3aR,4S,6aS)-2-butyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 171915540
1-[(3aS,4R,6aR)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid
CID 171708241
[(3aR,4S,6aS)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
CID 171385376

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-2-[(1-cyclopropylimidazol-2-yl)methyl]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;acetic acid?
The IUPAC name of (3aS,4R,6aR)-2-[(1-cyclopropylimidazol-2-yl)methyl]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;acetic acid (CID 171329755) is (3aS,4R,6aR)-2-[(1-cyclopropylimidazol-2-yl)methyl]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;acetic acid.
What is the SMILES notation for (3aS,4R,6aR)-2-[(1-cyclopropylimidazol-2-yl)methyl]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;acetic acid?
The canonical SMILES for (3aS,4R,6aR)-2-[(1-cyclopropylimidazol-2-yl)methyl]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;acetic acid is CC(=O)O.CC(=O)O.Cc1ccccc1[C@H]1[C@@H]2CN(Cc3nccn3C3CC3)C[C@@H]2CN1C(=O)N(C)C.
What is the InChIKey of (3aS,4R,6aR)-2-[(1-cyclopropylimidazol-2-yl)methyl]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;acetic acid?
The InChIKey is MGFZPDPBNPKHTO-YKVPZSLSSA-N. The full InChI is InChI=1S/C23H31N5O.2C2H4O2/c1-16-6-4-5-7-19(16)22-20-14-26(12-17(20)13-28(22)23(29)25(2)3)15-21-24-10-11-27(21)18-8-9-18;2*1-2(3)4/h4-7,10-11,17-18,20,22H,8-9,12-15H2,1-3H3;2*1H3,(H,3,4)/t17-,20-,22+;;/m1../s1.
What are the key properties of (3aS,4R,6aR)-2-[(1-cyclopropylimidazol-2-yl)methyl]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;acetic acid?
(3aS,4R,6aR)-2-[(1-cyclopropylimidazol-2-yl)methyl]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;acetic acid has a molecular weight of 513.64 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-2-[(1-cyclopropylimidazol-2-yl)methyl]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;acetic acid is sourced from PubChem (CID 171329755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).