[(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid

C22H24N6O3 — CID 67240333

IUPAC[(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3NC(=O)O)c(C#N)c3c2C(=O)NC3)c1
InChIInChI=1S/C22H24N6O3/c1-12-5-4-6-13(9-12)25-20-18-15(11-24-21(18)29)14(10-23)19(28-20)26-16-7-2-3-8-17(16)27-22(30)31/h4-6,9,16-17,27H,2-3,7-8,11H2,1H3,(H,24,29)(H,30,31)(H2,25,26,28)/t16-,17+/m1/s1
InChIKeySBIDDUOWRRNVRU-SJORKVTESA-N
MW420.47 g/mol
LogP3.24
Rot. Bonds5

About [(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid

[(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid (PubChem CID 67240333) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is [(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
PubChem CID67240333
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name[(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3NC(=O)O)c(C#N)c3c2C(=O)NC3)c1
InChIInChI=1S/C22H24N6O3/c1-12-5-4-6-13(9-12)25-20-18-15(11-24-21(18)29)14(10-23)19(28-20)26-16-7-2-3-8-17(16)27-22(30)31/h4-6,9,16-17,27H,2-3,7-8,11H2,1H3,(H,24,29)(H,30,31)(H2,25,26,28)/t16-,17+/m1/s1
InChIKeySBIDDUOWRRNVRU-SJORKVTESA-N
XLogP3.24
TPSA139.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze [(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid (CID 67240333) is [(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid is Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3NC(=O)O)c(C#N)c3c2C(=O)NC3)c1.
What is the InChIKey of [(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is SBIDDUOWRRNVRU-SJORKVTESA-N. The full InChI is InChI=1S/C22H24N6O3/c1-12-5-4-6-13(9-12)25-20-18-15(11-24-21(18)29)14(10-23)19(28-20)26-16-7-2-3-8-17(16)27-22(30)31/h4-6,9,16-17,27H,2-3,7-8,11H2,1H3,(H,24,29)(H,30,31)(H2,25,26,28)/t16-,17+/m1/s1.
What are the key properties of [(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
[(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 420.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 67240333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).