cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C19H20N6O2 — CID 140921423

IUPACcis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCC1CNCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1
InChIInChI=1S/C19H20N6O2/c1-10-7-22-9-18(26)25(10)13-2-11-4-17(23-8-15(11)16(21)5-13)24-19(27)14-3-12(14)6-20/h2,4-5,8,10,12,14,22H,3,7,9,21H2,1H3,(H,23,24,27)/t10?,12-,14+/m1/s1
InChIKeyHGDIQXDJRIXOJV-VOHIISRTSA-N
MW364.41 g/mol
LogP1.24
Rot. Bonds3

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

cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 140921423) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID140921423
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Namecis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCC1CNCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1
InChIInChI=1S/C19H20N6O2/c1-10-7-22-9-18(26)25(10)13-2-11-4-17(23-8-15(11)16(21)5-13)24-19(27)14-3-12(14)6-20/h2,4-5,8,10,12,14,22H,3,7,9,21H2,1H3,(H,23,24,27)/t10?,12-,14+/m1/s1
InChIKeyHGDIQXDJRIXOJV-VOHIISRTSA-N
XLogP1.24
TPSA124.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.24
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-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 140921423) is cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is CC1CNCC(=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-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is HGDIQXDJRIXOJV-VOHIISRTSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-10-7-22-9-18(26)25(10)13-2-11-4-17(23-8-15(11)16(21)5-13)24-19(27)14-3-12(14)6-20/h2,4-5,8,10,12,14,22H,3,7,9,21H2,1H3,(H,23,24,27)/t10?,12-,14+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 364.41 g/mol, XLogP of 1.24, 3 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-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 140921423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).