cinnolin-4-yl-[5-(4,6-dimethylpyrimidin-2-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone

C21H20N6O — CID 67116974

IUPACcinnolin-4-yl-[5-(4,6-dimethylpyrimidin-2-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
SMILESCc1cc(C)nc(N2C=C3CN(C(=O)c4cnnc5ccccc45)CC3C2)n1
InChIInChI=1S/C21H20N6O/c1-13-7-14(2)24-21(23-13)27-11-15-9-26(10-16(15)12-27)20(28)18-8-22-25-19-6-4-3-5-17(18)19/h3-8,11,16H,9-10,12H2,1-2H3
InChIKeyIOKNOROMVPNRPO-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.51
Rot. Bonds2

About cinnolin-4-yl-[5-(4,6-dimethylpyrimidin-2-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone

cinnolin-4-yl-[5-(4,6-dimethylpyrimidin-2-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone (PubChem CID 67116974) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is cinnolin-4-yl-[5-(4,6-dimethylpyrimidin-2-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone.

Molecular Properties

Compound Namecinnolin-4-yl-[5-(4,6-dimethylpyrimidin-2-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
PubChem CID67116974
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Namecinnolin-4-yl-[5-(4,6-dimethylpyrimidin-2-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
SMILESCc1cc(C)nc(N2C=C3CN(C(=O)c4cnnc5ccccc45)CC3C2)n1
InChIInChI=1S/C21H20N6O/c1-13-7-14(2)24-21(23-13)27-11-15-9-26(10-16(15)12-27)20(28)18-8-22-25-19-6-4-3-5-17(18)19/h3-8,11,16H,9-10,12H2,1-2H3
InChIKeyIOKNOROMVPNRPO-UHFFFAOYSA-N
XLogP2.51
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(4,6-dimethylpyrimidin-2-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[2-(furan-2-yl)phenyl]methanone
CID 67116550
cinnolin-4-yl(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 141178404
(3,5-dimethylpiperidin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 51161951
(3-hydroxyazetidin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 63105082
[2-[(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]quinolin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 92638584
(3S,4S)-4-methyl-1-(2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952992
[3-(2-aminoethyl)piperidin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 120727676
(4-methylpiperazin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 60634828
[(3S)-3-aminopyrrolidin-1-yl]-(2-methylquinolin-4-yl)methanone;dihydrochloride
CID 119934500
[(3R)-3-aminopyrrolidin-1-yl]-(2-methylquinolin-4-yl)methanone;dihydrochloride
CID 119412550
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
CID 67116901
1-(2-methylquinoline-4-carbonyl)piperidine-4-carboxylic acid
CID 24698090

Frequently Asked Questions

What is the IUPAC name of cinnolin-4-yl-[5-(4,6-dimethylpyrimidin-2-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
The IUPAC name of cinnolin-4-yl-[5-(4,6-dimethylpyrimidin-2-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone (CID 67116974) is cinnolin-4-yl-[5-(4,6-dimethylpyrimidin-2-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone.
What is the SMILES notation for cinnolin-4-yl-[5-(4,6-dimethylpyrimidin-2-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
The canonical SMILES for cinnolin-4-yl-[5-(4,6-dimethylpyrimidin-2-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone is Cc1cc(C)nc(N2C=C3CN(C(=O)c4cnnc5ccccc45)CC3C2)n1.
What is the InChIKey of cinnolin-4-yl-[5-(4,6-dimethylpyrimidin-2-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
The InChIKey is IOKNOROMVPNRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-13-7-14(2)24-21(23-13)27-11-15-9-26(10-16(15)12-27)20(28)18-8-22-25-19-6-4-3-5-17(18)19/h3-8,11,16H,9-10,12H2,1-2H3.
What are the key properties of cinnolin-4-yl-[5-(4,6-dimethylpyrimidin-2-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
cinnolin-4-yl-[5-(4,6-dimethylpyrimidin-2-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone has a molecular weight of 372.43 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cinnolin-4-yl-[5-(4,6-dimethylpyrimidin-2-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone is sourced from PubChem (CID 67116974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).