cis-(1R,2R)-N-[8-amino-6-(1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C22H17N5O — CID 158659510

IUPACcis-(1R,2R)-N-[8-amino-6-(1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESN#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(-c3ccc4[nH]ccc4c3)cc(N)c2cn1
InChIInChI=1S/C22H17N5O/c23-10-16-7-17(16)22(28)27-21-9-15-6-14(8-19(24)18(15)11-26-21)12-1-2-20-13(5-12)3-4-25-20/h1-6,8-9,11,16-17,25H,7,24H2,(H,26,27,28)/t16-,17+/m0/s1
InChIKeyVUBNUWIOSDIFDS-DLBZAZTESA-N
MW367.41 g/mol
LogP4.06
Rot. Bonds3

About cis-(1R,2R)-N-[8-amino-6-(1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1R,2R)-N-[8-amino-6-(1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 158659510) has the molecular formula C22H17N5O and a molecular weight of 367.41 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-amino-6-(1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[8-amino-6-(1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID158659510
Molecular FormulaC22H17N5O
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC Namecis-(1R,2R)-N-[8-amino-6-(1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESN#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(-c3ccc4[nH]ccc4c3)cc(N)c2cn1
InChIInChI=1S/C22H17N5O/c23-10-16-7-17(16)22(28)27-21-9-15-6-14(8-19(24)18(15)11-26-21)12-1-2-20-13(5-12)3-4-25-20/h1-6,8-9,11,16-17,25H,7,24H2,(H,26,27,28)/t16-,17+/m0/s1
InChIKeyVUBNUWIOSDIFDS-DLBZAZTESA-N
XLogP4.06
TPSA107.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cis-(1R,2R)-N-[8-amino-6-(1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921627
cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 161200786
cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 158323167
N-[8-amino-6-(3-ethyl-1-methyl-6-oxo-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342493
cis-(1R,2R)-N-[8-amino-6-(3-ethyl-1-methyl-6-oxo-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135343613
cis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 142448054
cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 157437599
5-[8-amino-3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide
CID 135343103
cis-(1S,2S)-N-[8-amino-6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 161414235
cis-(1S,2S)-N-[8-amino-6-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921474
N-[8-amino-6-(2-methylpyrazolo[3,4-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylpyrazolo[3,4-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylpyrazolo[3,4-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 159760819
N-[8-amino-6-[4-methyl-5-(propan-2-ylamino)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342904

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[8-amino-6-(1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[8-amino-6-(1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 158659510) is cis-(1R,2R)-N-[8-amino-6-(1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[8-amino-6-(1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[8-amino-6-(1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is N#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(-c3ccc4[nH]ccc4c3)cc(N)c2cn1.
What is the InChIKey of cis-(1R,2R)-N-[8-amino-6-(1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is VUBNUWIOSDIFDS-DLBZAZTESA-N. The full InChI is InChI=1S/C22H17N5O/c23-10-16-7-17(16)22(28)27-21-9-15-6-14(8-19(24)18(15)11-26-21)12-1-2-20-13(5-12)3-4-25-20/h1-6,8-9,11,16-17,25H,7,24H2,(H,26,27,28)/t16-,17+/m0/s1.
What are the key properties of cis-(1R,2R)-N-[8-amino-6-(1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[8-amino-6-(1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 4.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-[8-amino-6-(1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 158659510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).