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

C36H36N12O4 — CID 157437599

IUPACcis-(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
SMILESCC1CNC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.CC1CNC(=O)N1c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1
InChIInChI=1S/2C18H18N6O2/c2*1-9-7-22-18(26)24(9)12-2-10-4-16(21-8-14(10)15(20)5-12)23-17(25)13-3-11(13)6-19/h2*2,4-5,8-9,11,13H,3,7,20H2,1H3,(H,22,26)(H,21,23,25)/t2*9?,11-,13+/m10/s1
InChIKeyBRHFPXQIHGEXIO-SVGBGYKVSA-N
MW700.76 g/mol
LogP3.67
Rot. Bonds6

About 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

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 (PubChem CID 157437599) has the molecular formula C36H36N12O4 and a molecular weight of 700.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID157437599
Molecular FormulaC36H36N12O4
Molecular Weight700.76 g/mol
Exact Mass700.30
IUPAC Namecis-(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
SMILESCC1CNC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.CC1CNC(=O)N1c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1
InChIInChI=1S/2C18H18N6O2/c2*1-9-7-22-18(26)24(9)12-2-10-4-16(21-8-14(10)15(20)5-12)23-17(25)13-3-11(13)6-19/h2*2,4-5,8-9,11,13H,3,7,20H2,1H3,(H,22,26)(H,21,23,25)/t2*9?,11-,13+/m10/s1
InChIKeyBRHFPXQIHGEXIO-SVGBGYKVSA-N
XLogP3.67
TPSA248.28 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.76
LogP ≤ 53.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

cis-(1S,2S)-N-[8-amino-6-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921526
N-[8-amino-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342672
cis-(1S,2S)-N-[8-amino-6-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921474
cis-(1S,2S)-N-[8-amino-6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 161414235
cis-(1R,2R)-N-[8-chloro-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342639
cis-(1R,2R)-N-[8-amino-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135343555
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-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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CNC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.CC1CNC(=O)N1c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.
What is the InChIKey of 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?
The InChIKey is BRHFPXQIHGEXIO-SVGBGYKVSA-N. The full InChI is InChI=1S/2C18H18N6O2/c2*1-9-7-22-18(26)24(9)12-2-10-4-16(21-8-14(10)15(20)5-12)23-17(25)13-3-11(13)6-19/h2*2,4-5,8-9,11,13H,3,7,20H2,1H3,(H,22,26)(H,21,23,25)/t2*9?,11-,13+/m10/s1.
What are the key properties of 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?
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 has a molecular weight of 700.76 g/mol, XLogP of 3.67, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157437599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).