6-[[(2S)-2-aminocyclohexylidene]amino]-4-(3-methylsulfonylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C20H23N5O3S — CID 163655540

IUPAC6-[[(2S)-2-aminocyclohexylidene]amino]-4-(3-methylsulfonylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCS(=O)(=O)c1cccc(Nc2nc(/N=C3\CCCC[C@@H]3N)cc3c2C(=O)NC3)c1
InChIInChI=1S/C20H23N5O3S/c1-29(27,28)14-6-4-5-13(10-14)23-19-18-12(11-22-20(18)26)9-17(25-19)24-16-8-3-2-7-15(16)21/h4-6,9-10,15H,2-3,7-8,11,21H2,1H3,(H,22,26)(H,23,25)/b24-16+/t15-/m0/s1
InChIKeyIPXINDQYVGGCEE-HXNWEGJNSA-N
MW413.50 g/mol
LogP2.45
Rot. Bonds4

About 6-[[(2S)-2-aminocyclohexylidene]amino]-4-(3-methylsulfonylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[[(2S)-2-aminocyclohexylidene]amino]-4-(3-methylsulfonylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 163655540) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 6-[[(2S)-2-aminocyclohexylidene]amino]-4-(3-methylsulfonylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(2S)-2-aminocyclohexylidene]amino]-4-(3-methylsulfonylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID163655540
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name6-[[(2S)-2-aminocyclohexylidene]amino]-4-(3-methylsulfonylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCS(=O)(=O)c1cccc(Nc2nc(/N=C3\CCCC[C@@H]3N)cc3c2C(=O)NC3)c1
InChIInChI=1S/C20H23N5O3S/c1-29(27,28)14-6-4-5-13(10-14)23-19-18-12(11-22-20(18)26)9-17(25-19)24-16-8-3-2-7-15(16)21/h4-6,9-10,15H,2-3,7-8,11,21H2,1H3,(H,22,26)(H,23,25)/b24-16+/t15-/m0/s1
InChIKeyIPXINDQYVGGCEE-HXNWEGJNSA-N
XLogP2.45
TPSA126.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R)-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclopentyl]carbamic acid
CID 67238725
4-methyl-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]pentanamide
CID 67238350
[3-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate
CID 134520711
2-[(3S)-3-aminopiperidin-1-yl]-N-(3-methylsulfonylphenyl)pyrimidin-4-amine
CID 155682204
2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 53251954
N-cyclohexyl-3-methylsulfonylbenzenesulfonamide
CID 6462647
3-[(3-methylsulfonylanilino)methyl]piperidine-2,6-dione;molecular hydrogen
CID 177011043
[2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 67238540
2-[[(2S)-2-aminocyclohexylidene]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide
CID 147176443
[(3R,4R)-2-tert-butyl-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid
CID 67238088
[1-tert-butyl-2-[[4-(4-fluoro-3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 67238848
[3-[[6-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate
CID 134520717

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-aminocyclohexylidene]amino]-4-(3-methylsulfonylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(2S)-2-aminocyclohexylidene]amino]-4-(3-methylsulfonylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 163655540) is 6-[[(2S)-2-aminocyclohexylidene]amino]-4-(3-methylsulfonylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(2S)-2-aminocyclohexylidene]amino]-4-(3-methylsulfonylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(2S)-2-aminocyclohexylidene]amino]-4-(3-methylsulfonylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is CS(=O)(=O)c1cccc(Nc2nc(/N=C3\CCCC[C@@H]3N)cc3c2C(=O)NC3)c1.
What is the InChIKey of 6-[[(2S)-2-aminocyclohexylidene]amino]-4-(3-methylsulfonylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is IPXINDQYVGGCEE-HXNWEGJNSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-29(27,28)14-6-4-5-13(10-14)23-19-18-12(11-22-20(18)26)9-17(25-19)24-16-8-3-2-7-15(16)21/h4-6,9-10,15H,2-3,7-8,11,21H2,1H3,(H,22,26)(H,23,25)/b24-16+/t15-/m0/s1.
What are the key properties of 6-[[(2S)-2-aminocyclohexylidene]amino]-4-(3-methylsulfonylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(2S)-2-aminocyclohexylidene]amino]-4-(3-methylsulfonylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 413.50 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-aminocyclohexylidene]amino]-4-(3-methylsulfonylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 163655540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).