cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C22H20N4O2 — CID 158323167

IUPACcis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESN#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3ccccc3CCO)cc(N)c2cn1
InChIInChI=1S/C22H20N4O2/c23-11-16-8-18(16)22(28)26-21-10-15-7-14(9-20(24)19(15)12-25-21)17-4-2-1-3-13(17)5-6-27/h1-4,7,9-10,12,16,18,27H,5-6,8,24H2,(H,25,26,28)/t16-,18+/m1/s1
InChIKeyNMJGBSZNOGGRHO-AEFFLSMTSA-N
MW372.43 g/mol
LogP3.12
Rot. Bonds5

About cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 158323167) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID158323167
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Namecis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESN#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3ccccc3CCO)cc(N)c2cn1
InChIInChI=1S/C22H20N4O2/c23-11-16-8-18(16)22(28)26-21-10-15-7-14(9-20(24)19(15)12-25-21)17-4-2-1-3-13(17)5-6-27/h1-4,7,9-10,12,16,18,27H,5-6,8,24H2,(H,25,26,28)/t16-,18+/m1/s1
InChIKeyNMJGBSZNOGGRHO-AEFFLSMTSA-N
XLogP3.12
TPSA112.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(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
N-[8-amino-6-(2-ethylphenyl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 158576696
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
N-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921627
cis-(1R,2R)-N-[8-amino-6-(1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 158659510
cis-(1S,2S)-N-[8-amino-6-(2-cyanophenyl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 139469002
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
cis-(1R,2R)-N-[8-amino-6-[2-(2-hydroxy-2-methylpropyl)phenyl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 157087111
N-[8-amino-6-[4-methyl-5-(propan-2-ylamino)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342904
5-[8-amino-3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide
CID 135343103

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 158323167) is cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3ccccc3CCO)cc(N)c2cn1.
What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is NMJGBSZNOGGRHO-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H20N4O2/c23-11-16-8-18(16)22(28)26-21-10-15-7-14(9-20(24)19(15)12-25-21)17-4-2-1-3-13(17)5-6-27/h1-4,7,9-10,12,16,18,27H,5-6,8,24H2,(H,25,26,28)/t16-,18+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 158323167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).