1-[(3aR,4R,6aS)-2-(furan-3-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one

C23H28N2O4 — CID 170504369

IUPAC1-[(3aR,4R,6aS)-2-(furan-3-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one
SMILESCCCCC(=O)N1C[C@@H]2CN(C(=O)c3ccoc3)C[C@@H]2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H28N2O4/c1-3-4-5-21(26)25-13-18-12-24(23(27)17-10-11-29-15-17)14-20(18)22(25)16-6-8-19(28-2)9-7-16/h6-11,15,18,20,22H,3-5,12-14H2,1-2H3/t18-,20-,22-/m0/s1
InChIKeyVQICLWCVGWXAMI-VCOUNFBDSA-N
MW396.49 g/mol
LogP3.75
Rot. Bonds6

About 1-[(3aR,4R,6aS)-2-(furan-3-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one

1-[(3aR,4R,6aS)-2-(furan-3-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one (PubChem CID 170504369) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[(3aR,4R,6aS)-2-(furan-3-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(3aR,4R,6aS)-2-(furan-3-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one
PubChem CID170504369
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name1-[(3aR,4R,6aS)-2-(furan-3-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one
SMILESCCCCC(=O)N1C[C@@H]2CN(C(=O)c3ccoc3)C[C@@H]2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H28N2O4/c1-3-4-5-21(26)25-13-18-12-24(23(27)17-10-11-29-15-17)14-20(18)22(25)16-6-8-19(28-2)9-7-16/h6-11,15,18,20,22H,3-5,12-14H2,1-2H3/t18-,20-,22-/m0/s1
InChIKeyVQICLWCVGWXAMI-VCOUNFBDSA-N
XLogP3.75
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,4R,6aS)-2-(furan-3-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one with MolForge

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Related Compounds

1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
CID 170510306
1-[(3aR,4R,6aS)-2-(2-ethylsulfanylacetyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 170502550
1-[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfonylethanone
CID 170506006
[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyridazine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone
CID 170512103
1-[4-(furan-3-carbonyl)piperazin-1-yl]octan-1-one
CID 134022004
[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-cyclopent-3-en-1-ylmethanone
CID 170506012
furan-3-yl-[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]methanone
CID 42861355
[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxyphenyl)methanone;hydrochloride
CID 171713398
[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-chloro-5-methoxyphenyl)methanone;hydrochloride
CID 171707843
[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone;hydrochloride
CID 171708695
furan-3-yl-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 51267049
1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-one
CID 133115228

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6aS)-2-(furan-3-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one?
The IUPAC name of 1-[(3aR,4R,6aS)-2-(furan-3-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one (CID 170504369) is 1-[(3aR,4R,6aS)-2-(furan-3-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one.
What is the SMILES notation for 1-[(3aR,4R,6aS)-2-(furan-3-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one?
The canonical SMILES for 1-[(3aR,4R,6aS)-2-(furan-3-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one is CCCCC(=O)N1C[C@@H]2CN(C(=O)c3ccoc3)C[C@@H]2[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of 1-[(3aR,4R,6aS)-2-(furan-3-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one?
The InChIKey is VQICLWCVGWXAMI-VCOUNFBDSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-3-4-5-21(26)25-13-18-12-24(23(27)17-10-11-29-15-17)14-20(18)22(25)16-6-8-19(28-2)9-7-16/h6-11,15,18,20,22H,3-5,12-14H2,1-2H3/t18-,20-,22-/m0/s1.
What are the key properties of 1-[(3aR,4R,6aS)-2-(furan-3-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one?
1-[(3aR,4R,6aS)-2-(furan-3-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one has a molecular weight of 396.49 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6aS)-2-(furan-3-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one is sourced from PubChem (CID 170504369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).