N-(3-chloro-4-methylphenyl)-3-[5-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butanamide

C25H31ClN4O3 — CID 69150641

IUPACN-(3-chloro-4-methylphenyl)-3-[5-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butanamide
SMILESCc1ccc(NC(=O)CC(C)N2CC3CN(C(=O)c4c(C)cc(=O)[nH]c4C)CC3C2)cc1Cl
InChIInChI=1S/C25H31ClN4O3/c1-14-5-6-20(9-21(14)26)28-23(32)8-16(3)29-10-18-12-30(13-19(18)11-29)25(33)24-15(2)7-22(31)27-17(24)4/h5-7,9,16,18-19H,8,10-13H2,1-4H3,(H,27,31)(H,28,32)
InChIKeyHHAJNDAFLOCMKE-UHFFFAOYSA-N
MW471.00 g/mol
LogP3.37
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-3-[5-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butanamide

N-(3-chloro-4-methylphenyl)-3-[5-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butanamide (PubChem CID 69150641) has the molecular formula C25H31ClN4O3 and a molecular weight of 471.00 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-[5-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-[5-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butanamide
PubChem CID69150641
Molecular FormulaC25H31ClN4O3
Molecular Weight471.00 g/mol
Exact Mass470.21
IUPAC NameN-(3-chloro-4-methylphenyl)-3-[5-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butanamide
SMILESCc1ccc(NC(=O)CC(C)N2CC3CN(C(=O)c4c(C)cc(=O)[nH]c4C)CC3C2)cc1Cl
InChIInChI=1S/C25H31ClN4O3/c1-14-5-6-20(9-21(14)26)28-23(32)8-16(3)29-10-18-12-30(13-19(18)11-29)25(33)24-15(2)7-22(31)27-17(24)4/h5-7,9,16,18-19H,8,10-13H2,1-4H3,(H,27,31)(H,28,32)
InChIKeyHHAJNDAFLOCMKE-UHFFFAOYSA-N
XLogP3.37
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 69149034
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
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CID 60663237
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-[(2-oxopiperidin-3-yl)amino]butanamide
CID 75427835
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
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
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N-(3-chloro-4-methylphenyl)-3-[(3-hydroxy-2-methylpropyl)amino]butanamide
CID 110905995
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)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
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CID 110859269

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-[5-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-[5-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butanamide (CID 69150641) is N-(3-chloro-4-methylphenyl)-3-[5-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-[5-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-[5-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butanamide is Cc1ccc(NC(=O)CC(C)N2CC3CN(C(=O)c4c(C)cc(=O)[nH]c4C)CC3C2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-[5-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butanamide?
The InChIKey is HHAJNDAFLOCMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O3/c1-14-5-6-20(9-21(14)26)28-23(32)8-16(3)29-10-18-12-30(13-19(18)11-29)25(33)24-15(2)7-22(31)27-17(24)4/h5-7,9,16,18-19H,8,10-13H2,1-4H3,(H,27,31)(H,28,32).
What are the key properties of N-(3-chloro-4-methylphenyl)-3-[5-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butanamide?
N-(3-chloro-4-methylphenyl)-3-[5-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butanamide has a molecular weight of 471.00 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-3-[5-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butanamide is sourced from PubChem (CID 69150641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).