N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C21H19N5O2 — CID 135342730

IUPACN-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESN#CC1CC1C(=O)Nc1cc2cc(-c3cnccc3CCO)cc(N)c2cn1
InChIInChI=1S/C21H19N5O2/c22-9-15-6-16(15)21(28)26-20-8-14-5-13(7-19(23)18(14)11-25-20)17-10-24-3-1-12(17)2-4-27/h1,3,5,7-8,10-11,15-16,27H,2,4,6,23H2,(H,25,26,28)
InChIKeyUVRJOSJDPZNSJY-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.51
Rot. Bonds5

About N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 135342730) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID135342730
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC NameN-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESN#CC1CC1C(=O)Nc1cc2cc(-c3cnccc3CCO)cc(N)c2cn1
InChIInChI=1S/C21H19N5O2/c22-9-15-6-16(15)21(28)26-20-8-14-5-13(7-19(23)18(14)11-25-20)17-10-24-3-1-12(17)2-4-27/h1,3,5,7-8,10-11,15-16,27H,2,4,6,23H2,(H,25,26,28)
InChIKeyUVRJOSJDPZNSJY-UHFFFAOYSA-N
XLogP2.51
TPSA124.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 135342730) is N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is N#CC1CC1C(=O)Nc1cc2cc(-c3cnccc3CCO)cc(N)c2cn1.
What is the InChIKey of N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is UVRJOSJDPZNSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c22-9-15-6-16(15)21(28)26-20-8-14-5-13(7-19(23)18(14)11-25-20)17-10-24-3-1-12(17)2-4-27/h1,3,5,7-8,10-11,15-16,27H,2,4,6,23H2,(H,25,26,28).
What are the key properties of N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 373.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 135342730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).