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

C38H40N12O4 — CID 157211798

About cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-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;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 157211798) has the molecular formula C38H40N12O4 and a molecular weight of 728.82 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;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• PubChem CID: 157211798
• Molecular Formula: C38H40N12O4
• Molecular Weight: 728.82 g/mol
• Exact Mass: 728.33
• IUPAC Name: cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• SMILES: CC1CNCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.CC1CNCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1
• InChI: InChI=1S/2C19H20N6O2/c2*1-10-7-22-9-18(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*2,4-5,8,10,12,14,22H,3,7,9,21H2,1H3,(H,23,24,27)/t2*10?,12-,14+/m10/s1
• InChIKey: ARYXSDBLMYIPEV-IKNOHRHUSA-N
• XLogP: 2.48
• TPSA: 248.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.82
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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;cis-(1R,2R)-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;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 157211798) is cis-(1S,2S)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-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;cis-(1R,2R)-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;cis-(1R,2R)-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.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;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The InChIKey is ARYXSDBLMYIPEV-IKNOHRHUSA-N. The full InChI is InChI=1S/2C19H20N6O2/c2*1-10-7-22-9-18(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*2,4-5,8,10,12,14,22H,3,7,9,21H2,1H3,(H,23,24,27)/t2*10?,12-,14+/m10/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-(1R,2R)-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;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 728.82 g/mol, XLogP of 2.48, 6 rotatable bonds, 6 hydrogen bond donors, and 12 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;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxopiperazin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 157211798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).