3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;bis(3-aminopyrazine-2-carbonyl chloride);3-aminopyrazine-2-carboxylic acid;(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine

C54H60Cl4N18O7 — CID 157280258

About 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;bis(3-aminopyrazine-2-carbonyl chloride);3-aminopyrazine-2-carboxylic acid;(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine

3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;bis(3-aminopyrazine-2-carbonyl chloride);3-aminopyrazine-2-carboxylic acid;(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine (PubChem CID 157280258) has the molecular formula C54H60Cl4N18O7 and a molecular weight of 1215.00 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;bis(3-aminopyrazine-2-carbonyl chloride);3-aminopyrazine-2-carboxylic acid;(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine.

Molecular Properties

• Compound Name: 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;bis(3-aminopyrazine-2-carbonyl chloride);3-aminopyrazine-2-carboxylic acid;(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine
• PubChem CID: 157280258
• Molecular Formula: C54H60Cl4N18O7
• Molecular Weight: 1215.00 g/mol
• Exact Mass: 1212.36
• IUPAC Name: 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;bis(3-aminopyrazine-2-carbonyl chloride);3-aminopyrazine-2-carboxylic acid;(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine
• SMILES: C[C@H](N)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1.C[C@H](NC(=O)c1nccnc1N)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1.Nc1nccnc1C(=O)Cl.Nc1nccnc1C(=O)Cl.Nc1nccnc1C(=O)O
• InChI: InChI=1S/C22H25ClN6O2.C17H22ClN3O.2C5H4ClN3O.C5H5N3O2/c1-14(27-22(30)20-21(24)26-7-6-25-20)18-13-15-3-2-4-16(23)19(15)17(28-18)5-8-29-9-11-31-12-10-29;1-12(19)16-11-13-3-2-4-14(18)17(13)15(20-16)5-6-21-7-9-22-10-8-21;2*6-4(10)3-5(7)9-2-1-8-3;6-4-3(5(9)10)7-1-2-8-4/h2-4,6-7,13-14H,5,8-12H2,1H3,(H2,24,26)(H,27,30);2-4,11-12H,5-10,19H2,1H3;2*1-2H,(H2,7,9);1-2H,(H2,6,8)(H,9,10)/t14-;12-;;;/m00.../s1
• InChIKey: AZORTCKDEBNGCZ-PLWDKBMPSA-N
• XLogP: 6.04
• TPSA: 384.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1215.00
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;bis(3-aminopyrazine-2-carbonyl chloride);3-aminopyrazine-2-carboxylic acid;(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine?

The IUPAC name of 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;bis(3-aminopyrazine-2-carbonyl chloride);3-aminopyrazine-2-carboxylic acid;(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine (CID 157280258) is 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;bis(3-aminopyrazine-2-carbonyl chloride);3-aminopyrazine-2-carboxylic acid;(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine.

What is the SMILES notation for 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;bis(3-aminopyrazine-2-carbonyl chloride);3-aminopyrazine-2-carboxylic acid;(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine?

The canonical SMILES for 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;bis(3-aminopyrazine-2-carbonyl chloride);3-aminopyrazine-2-carboxylic acid;(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine is C[C@H](N)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1.C[C@H](NC(=O)c1nccnc1N)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1.Nc1nccnc1C(=O)Cl.Nc1nccnc1C(=O)Cl.Nc1nccnc1C(=O)O.

What is the InChIKey of 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;bis(3-aminopyrazine-2-carbonyl chloride);3-aminopyrazine-2-carboxylic acid;(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine?

The InChIKey is AZORTCKDEBNGCZ-PLWDKBMPSA-N. The full InChI is InChI=1S/C22H25ClN6O2.C17H22ClN3O.2C5H4ClN3O.C5H5N3O2/c1-14(27-22(30)20-21(24)26-7-6-25-20)18-13-15-3-2-4-16(23)19(15)17(28-18)5-8-29-9-11-31-12-10-29;1-12(19)16-11-13-3-2-4-14(18)17(13)15(20-16)5-6-21-7-9-22-10-8-21;2*6-4(10)3-5(7)9-2-1-8-3;6-4-3(5(9)10)7-1-2-8-4/h2-4,6-7,13-14H,5,8-12H2,1H3,(H2,24,26)(H,27,30);2-4,11-12H,5-10,19H2,1H3;2*1-2H,(H2,7,9);1-2H,(H2,6,8)(H,9,10)/t14-;12-;;;/m00.../s1.

What are the key properties of 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;bis(3-aminopyrazine-2-carbonyl chloride);3-aminopyrazine-2-carboxylic acid;(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine?

3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;bis(3-aminopyrazine-2-carbonyl chloride);3-aminopyrazine-2-carboxylic acid;(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine has a molecular weight of 1215.00 g/mol, XLogP of 6.04, 13 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;bis(3-aminopyrazine-2-carbonyl chloride);3-aminopyrazine-2-carboxylic acid;(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine is sourced from PubChem (CID 157280258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).