1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone

C22H27N3O2 — CID 171912361

IUPAC1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1C[C@@H]2CN(c3ccncc3)C[C@@H]2[C@H]1c1ccccc1C
InChIInChI=1S/C22H27N3O2/c1-3-27-15-21(26)25-13-17-12-24(18-8-10-23-11-9-18)14-20(17)22(25)19-7-5-4-6-16(19)2/h4-11,17,20,22H,3,12-15H2,1-2H3/t17-,20-,22+/m0/s1
InChIKeyDTCGPAHCUVKAPD-RBDMOPTHSA-N
MW365.48 g/mol
LogP3.06
Rot. Bonds5

About 1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone

1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone (PubChem CID 171912361) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
PubChem CID171912361
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1C[C@@H]2CN(c3ccncc3)C[C@@H]2[C@H]1c1ccccc1C
InChIInChI=1S/C22H27N3O2/c1-3-27-15-21(26)25-13-17-12-24(18-8-10-23-11-9-18)14-20(17)22(25)19-7-5-4-6-16(19)2/h4-11,17,20,22H,3,12-15H2,1-2H3/t17-,20-,22+/m0/s1
InChIKeyDTCGPAHCUVKAPD-RBDMOPTHSA-N
XLogP3.06
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone
CID 171911265
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
1-[(3aR,4S,6aS)-2-cyclopentyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one
CID 170509065
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
1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1,3-oxazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 170511769
[(3aR,4S,6aR)-4-(2-methylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 170502609
1-[(3aR,4S,6aS)-2-(4-chlorobenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 170508490
[(3aR,4S,6aS)-2-(3-fluoro-2-pyridinyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 171386718
[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone
CID 171908837
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
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone?
The IUPAC name of 1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone (CID 171912361) is 1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone is CCOCC(=O)N1C[C@@H]2CN(c3ccncc3)C[C@@H]2[C@H]1c1ccccc1C.
What is the InChIKey of 1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone?
The InChIKey is DTCGPAHCUVKAPD-RBDMOPTHSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-3-27-15-21(26)25-13-17-12-24(18-8-10-23-11-9-18)14-20(17)22(25)19-7-5-4-6-16(19)2/h4-11,17,20,22H,3,12-15H2,1-2H3/t17-,20-,22+/m0/s1.
What are the key properties of 1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone?
1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone has a molecular weight of 365.48 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone is sourced from PubChem (CID 171912361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).