[(3aR,4R,6aS)-4-(2-methylphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone

C24H25ClN4O — CID 171911672

IUPAC[(3aR,4R,6aS)-4-(2-methylphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone
SMILESCc1ccccc1[C@H]1[C@H]2CN(c3ccccn3)C[C@H]2CN1C(=O)c1cc(Cl)cn1C
InChIInChI=1S/C24H25ClN4O/c1-16-7-3-4-8-19(16)23-20-15-28(22-9-5-6-10-26-22)12-17(20)13-29(23)24(30)21-11-18(25)14-27(21)2/h3-11,14,17,20,23H,12-13,15H2,1-2H3/t17-,20-,23-/m0/s1
InChIKeyWMRRMVTZXCMIPF-NYDSKATKSA-N
MW420.94 g/mol
LogP4.33
Rot. Bonds3

About [(3aR,4R,6aS)-4-(2-methylphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone

[(3aR,4R,6aS)-4-(2-methylphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone (PubChem CID 171911672) has the molecular formula C24H25ClN4O and a molecular weight of 420.94 g/mol. Its IUPAC name is [(3aR,4R,6aS)-4-(2-methylphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,4R,6aS)-4-(2-methylphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone
PubChem CID171911672
Molecular FormulaC24H25ClN4O
Molecular Weight420.94 g/mol
Exact Mass420.17
IUPAC Name[(3aR,4R,6aS)-4-(2-methylphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone
SMILESCc1ccccc1[C@H]1[C@H]2CN(c3ccccn3)C[C@H]2CN1C(=O)c1cc(Cl)cn1C
InChIInChI=1S/C24H25ClN4O/c1-16-7-3-4-8-19(16)23-20-15-28(22-9-5-6-10-26-22)12-17(20)13-29(23)24(30)21-11-18(25)14-27(21)2/h3-11,14,17,20,23H,12-13,15H2,1-2H3/t17-,20-,23-/m0/s1
InChIKeyWMRRMVTZXCMIPF-NYDSKATKSA-N
XLogP4.33
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 171908147
(3S,3aS,6aS)-5-(5-chloro-2-pyridinyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171330170
[(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,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171909788
[(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171911149
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-[(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
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-butyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 171915540
2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide
CID 171909377
1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methyl-2-pyridinyl)ethanone;dihydrochloride
CID 171330101
tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 74946314

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-4-(2-methylphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(3aR,4R,6aS)-4-(2-methylphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone (CID 171911672) is [(3aR,4R,6aS)-4-(2-methylphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(3aR,4R,6aS)-4-(2-methylphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(3aR,4R,6aS)-4-(2-methylphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone is Cc1ccccc1[C@H]1[C@H]2CN(c3ccccn3)C[C@H]2CN1C(=O)c1cc(Cl)cn1C.
What is the InChIKey of [(3aR,4R,6aS)-4-(2-methylphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone?
The InChIKey is WMRRMVTZXCMIPF-NYDSKATKSA-N. The full InChI is InChI=1S/C24H25ClN4O/c1-16-7-3-4-8-19(16)23-20-15-28(22-9-5-6-10-26-22)12-17(20)13-29(23)24(30)21-11-18(25)14-27(21)2/h3-11,14,17,20,23H,12-13,15H2,1-2H3/t17-,20-,23-/m0/s1.
What are the key properties of [(3aR,4R,6aS)-4-(2-methylphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone?
[(3aR,4R,6aS)-4-(2-methylphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone has a molecular weight of 420.94 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-4-(2-methylphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 171911672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).