cis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C22H19N5O — CID 142448054

IUPACcis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESC=CCc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1
InChIInChI=1S/C22H19N5O/c1-2-3-13-4-5-25-11-18(13)14-6-15-9-21(26-12-19(15)20(24)8-14)27-22(28)17-7-16(17)10-23/h2,4-6,8-9,11-12,16-17H,1,3,7,24H2,(H,26,27,28)/t16-,17+/m1/s1
InChIKeyILFPSNSQRWDWJS-SJORKVTESA-N
MW369.43 g/mol
LogP3.71
Rot. Bonds5

About cis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 142448054) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID142448054
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Namecis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESC=CCc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1
InChIInChI=1S/C22H19N5O/c1-2-3-13-4-5-25-11-18(13)14-6-15-9-21(26-12-19(15)20(24)8-14)27-22(28)17-7-16(17)10-23/h2,4-6,8-9,11-12,16-17H,1,3,7,24H2,(H,26,27,28)/t16-,17+/m1/s1
InChIKeyILFPSNSQRWDWJS-SJORKVTESA-N
XLogP3.71
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921329
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
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-(1R,2R)-N-[8-amino-6-(1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 158659510
N-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921627
N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342862
N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342405
cis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 135343553

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 142448054) is cis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is C=CCc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.
What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is ILFPSNSQRWDWJS-SJORKVTESA-N. The full InChI is InChI=1S/C22H19N5O/c1-2-3-13-4-5-25-11-18(13)14-6-15-9-21(26-12-19(15)20(24)8-14)27-22(28)17-7-16(17)10-23/h2,4-6,8-9,11-12,16-17H,1,3,7,24H2,(H,26,27,28)/t16-,17+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 369.43 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 142448054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).