[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone

C24H27N3O3 — CID 171910594

IUPAC[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone
SMILESCc1ccccc1[C@@H]1[C@H]2CN(C(=O)C3CC(O)C3)C[C@H]2CN1C(=O)c1cccnc1
InChIInChI=1S/C24H27N3O3/c1-15-5-2-3-7-20(15)22-21-14-26(23(29)17-9-19(28)10-17)12-18(21)13-27(22)24(30)16-6-4-8-25-11-16/h2-8,11,17-19,21-22,28H,9-10,12-14H2,1H3/t17?,18-,19?,21-,22+/m0/s1
InChIKeyZUIBTDCESCQYQB-MNCQZSHMSA-N
MW405.50 g/mol
LogP2.43
Rot. Bonds3

About [(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone

[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone (PubChem CID 171910594) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is [(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone.

Molecular Properties

Compound Name[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone
PubChem CID171910594
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone
SMILESCc1ccccc1[C@@H]1[C@H]2CN(C(=O)C3CC(O)C3)C[C@H]2CN1C(=O)c1cccnc1
InChIInChI=1S/C24H27N3O3/c1-15-5-2-3-7-20(15)22-21-14-26(23(29)17-9-19(28)10-17)12-18(21)13-27(22)24(30)16-6-4-8-25-11-16/h2-8,11,17-19,21-22,28H,9-10,12-14H2,1H3/t17?,18-,19?,21-,22+/m0/s1
InChIKeyZUIBTDCESCQYQB-MNCQZSHMSA-N
XLogP2.43
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone with MolForge

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Related Compounds

[(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
(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-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166616245
[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 95292486
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone;hydrochloride
CID 171711431
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
3-azabicyclo[3.1.0]hexan-3-yl(pyridin-3-yl)methanone
CID 110476999
[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone
CID 171389257
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-[(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
[(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone
CID 171385971
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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone?
The IUPAC name of [(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone (CID 171910594) is [(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone.
What is the SMILES notation for [(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone?
The canonical SMILES for [(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone is Cc1ccccc1[C@@H]1[C@H]2CN(C(=O)C3CC(O)C3)C[C@H]2CN1C(=O)c1cccnc1.
What is the InChIKey of [(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone?
The InChIKey is ZUIBTDCESCQYQB-MNCQZSHMSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-15-5-2-3-7-20(15)22-21-14-26(23(29)17-9-19(28)10-17)12-18(21)13-27(22)24(30)16-6-4-8-25-11-16/h2-8,11,17-19,21-22,28H,9-10,12-14H2,1H3/t17?,18-,19?,21-,22+/m0/s1.
What are the key properties of [(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone?
[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone has a molecular weight of 405.50 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone is sourced from PubChem (CID 171910594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).