3-[3-[5-[4-(methylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide

C23H28N4O2 — CID 69366093

IUPAC3-[3-[5-[4-(methylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
SMILESCNc1ccc(C(=O)N2CC3CN(c4cccc(CCC(N)=O)c4)CC3C2)cc1
InChIInChI=1S/C23H28N4O2/c1-25-20-8-6-17(7-9-20)23(29)27-14-18-12-26(13-19(18)15-27)21-4-2-3-16(11-21)5-10-22(24)28/h2-4,6-9,11,18-19,25H,5,10,12-15H2,1H3,(H2,24,28)
InChIKeyXIIOZMXIYSULFT-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.35
Rot. Bonds6

About 3-[3-[5-[4-(methylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide

3-[3-[5-[4-(methylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide (PubChem CID 69366093) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-[3-[5-[4-(methylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-[3-[5-[4-(methylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
PubChem CID69366093
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name3-[3-[5-[4-(methylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
SMILESCNc1ccc(C(=O)N2CC3CN(c4cccc(CCC(N)=O)c4)CC3C2)cc1
InChIInChI=1S/C23H28N4O2/c1-25-20-8-6-17(7-9-20)23(29)27-14-18-12-26(13-19(18)15-27)21-4-2-3-16(11-21)5-10-22(24)28/h2-4,6-9,11,18-19,25H,5,10,12-15H2,1H3,(H2,24,28)
InChIKeyXIIOZMXIYSULFT-UHFFFAOYSA-N
XLogP2.35
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[5-(2,6-dichloro-4-methylsulfanylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
CID 69363621
3-[3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
CID 69363303
3-[3-[5-(2,6-dimethyl-4-pyridin-4-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
CID 69363819
3-[3-[5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
CID 69362988
3-[3-[5-[6-chloro-2-(dimethylamino)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
CID 87799384
3-[3-[5-[2-(2-hydroxypropylamino)-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
CID 69149921
N-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2-piperidin-1-ylacetamide
CID 69365988
2-acetamido-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]acetamide
CID 21076153
3-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)phenyl]propan-1-amine
CID 69425044
azocan-1-yl-[4-(methylamino)phenyl]methanone
CID 62172991
N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2,4-difluorobenzamide
CID 69364900
methyl 3-[3-(methylamino)phenyl]propanoate
CID 119082922

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[4-(methylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide?
The IUPAC name of 3-[3-[5-[4-(methylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide (CID 69366093) is 3-[3-[5-[4-(methylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide.
What is the SMILES notation for 3-[3-[5-[4-(methylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide?
The canonical SMILES for 3-[3-[5-[4-(methylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide is CNc1ccc(C(=O)N2CC3CN(c4cccc(CCC(N)=O)c4)CC3C2)cc1.
What is the InChIKey of 3-[3-[5-[4-(methylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide?
The InChIKey is XIIOZMXIYSULFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-25-20-8-6-17(7-9-20)23(29)27-14-18-12-26(13-19(18)15-27)21-4-2-3-16(11-21)5-10-22(24)28/h2-4,6-9,11,18-19,25H,5,10,12-15H2,1H3,(H2,24,28).
What are the key properties of 3-[3-[5-[4-(methylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide?
3-[3-[5-[4-(methylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide has a molecular weight of 392.50 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[4-(methylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide is sourced from PubChem (CID 69366093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).