N-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C18H18N6O2 — CID 135342532

IUPACN-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCC1CNC(=O)N1c1cc(N)c2cnc(NC(=O)C3CC3C#N)cc2c1
InChIInChI=1S/C18H18N6O2/c1-9-7-22-18(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/h2,4-5,8-9,11,13H,3,7,20H2,1H3,(H,22,26)(H,21,23,25)
InChIKeyQYSGFIKWYWPNNT-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.83
Rot. Bonds3

About N-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

N-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 135342532) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID135342532
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC NameN-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCC1CNC(=O)N1c1cc(N)c2cnc(NC(=O)C3CC3C#N)cc2c1
InChIInChI=1S/C18H18N6O2/c1-9-7-22-18(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/h2,4-5,8-9,11,13H,3,7,20H2,1H3,(H,22,26)(H,21,23,25)
InChIKeyQYSGFIKWYWPNNT-UHFFFAOYSA-N
XLogP1.83
TPSA124.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of N-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 135342532) is N-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for N-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for 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)C3CC3C#N)cc2c1.
What is the InChIKey of N-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is QYSGFIKWYWPNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-9-7-22-18(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/h2,4-5,8-9,11,13H,3,7,20H2,1H3,(H,22,26)(H,21,23,25).
What are the key properties of N-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
N-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 350.38 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 135342532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).