N-(3-chloro-4-methylphenyl)-3-[5-(3-methylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide

C23H27ClN4O2 — CID 69148071

IUPACN-(3-chloro-4-methylphenyl)-3-[5-(3-methylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
SMILESCc1ccc(NC(=O)CCN2CC3CN(C(=O)c4ncccc4C)CC3C2)cc1Cl
InChIInChI=1S/C23H27ClN4O2/c1-15-5-6-19(10-20(15)24)26-21(29)7-9-27-11-17-13-28(14-18(17)12-27)23(30)22-16(2)4-3-8-25-22/h3-6,8,10,17-18H,7,9,11-14H2,1-2H3,(H,26,29)
InChIKeyBMMXVYCOTUQZBZ-UHFFFAOYSA-N
MW426.95 g/mol
LogP3.38
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-3-[5-(3-methylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide

N-(3-chloro-4-methylphenyl)-3-[5-(3-methylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide (PubChem CID 69148071) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-[5-(3-methylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-[5-(3-methylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
PubChem CID69148071
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC NameN-(3-chloro-4-methylphenyl)-3-[5-(3-methylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
SMILESCc1ccc(NC(=O)CCN2CC3CN(C(=O)c4ncccc4C)CC3C2)cc1Cl
InChIInChI=1S/C23H27ClN4O2/c1-15-5-6-19(10-20(15)24)26-21(29)7-9-27-11-17-13-28(14-18(17)12-27)23(30)22-16(2)4-3-8-25-22/h3-6,8,10,17-18H,7,9,11-14H2,1-2H3,(H,26,29)
InChIKeyBMMXVYCOTUQZBZ-UHFFFAOYSA-N
XLogP3.38
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methylphenyl)-3-[5-(3-chloropyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69145989
N-(3-chloro-4-methylphenyl)-3-[5-(2,4,6-trifluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69149034
N-(3-chloro-4-methylphenyl)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide;2,2,2-trifluoroacetic acid
CID 69479187
N-(3-chloro-4-methylphenyl)-3-[5-(1,3,5-trimethylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69148660
N-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69148450
N-(3-chloro-4-methylphenyl)-3-[5-(4-methoxy-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69146519
N-(3-chloro-4-methylphenyl)-3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69149344
[(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone
CID 155877153
N-(3-chloro-4-fluorophenyl)-3-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]propanamide
CID 91834437
1-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 58945958
N-(3-chloro-4-methylphenyl)-3-fluoropyridine-2-carboxamide
CID 110474858
(3-hydroxyazetidin-1-yl)-(3-methyl-2-pyridinyl)methanone
CID 63106422

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-[5-(3-methylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-[5-(3-methylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide (CID 69148071) is N-(3-chloro-4-methylphenyl)-3-[5-(3-methylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-[5-(3-methylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-[5-(3-methylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide is Cc1ccc(NC(=O)CCN2CC3CN(C(=O)c4ncccc4C)CC3C2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-[5-(3-methylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
The InChIKey is BMMXVYCOTUQZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c1-15-5-6-19(10-20(15)24)26-21(29)7-9-27-11-17-13-28(14-18(17)12-27)23(30)22-16(2)4-3-8-25-22/h3-6,8,10,17-18H,7,9,11-14H2,1-2H3,(H,26,29).
What are the key properties of N-(3-chloro-4-methylphenyl)-3-[5-(3-methylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
N-(3-chloro-4-methylphenyl)-3-[5-(3-methylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide has a molecular weight of 426.95 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-3-[5-(3-methylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide is sourced from PubChem (CID 69148071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).