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

C21H19N5O2 — CID 140921478

IUPACcis-(1S,2S)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESN#C[C@H]1C[C@@H]1C(=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)/t15-,16+/m1/s1
InChIKeyUVRJOSJDPZNSJY-CVEARBPZSA-N
MW373.42 g/mol
LogP2.51
Rot. Bonds5

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

cis-(1S,2S)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 140921478) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID140921478
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Namecis-(1S,2S)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESN#C[C@H]1C[C@@H]1C(=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)/t15-,16+/m1/s1
InChIKeyUVRJOSJDPZNSJY-CVEARBPZSA-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 cis-(1S,2S)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 140921478) is cis-(1S,2S)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3cnccc3CCO)cc(N)c2cn1.
What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is UVRJOSJDPZNSJY-CVEARBPZSA-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)/t15-,16+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1S,2S)-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 cis-(1S,2S)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 140921478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).