2-amino-N-[(1S)-1-(8-chloro-2-cyclohexyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-cyclohexylisoquinolin-1-one

C41H46Cl2N8O3 — CID 159423656

About 2-amino-N-[(1S)-1-(8-chloro-2-cyclohexyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-cyclohexylisoquinolin-1-one

2-amino-N-[(1S)-1-(8-chloro-2-cyclohexyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-cyclohexylisoquinolin-1-one (PubChem CID 159423656) has the molecular formula C41H46Cl2N8O3 and a molecular weight of 769.78 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(8-chloro-2-cyclohexyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-cyclohexylisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-(8-chloro-2-cyclohexyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-cyclohexylisoquinolin-1-one
• PubChem CID: 159423656
• Molecular Formula: C41H46Cl2N8O3
• Molecular Weight: 769.78 g/mol
• Exact Mass: 768.31
• IUPAC Name: 2-amino-N-[(1S)-1-(8-chloro-2-cyclohexyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-cyclohexylisoquinolin-1-one
• SMILES: C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1C1CCCCC1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1C1CCCCC1
• InChI: InChI=1S/C24H25ClN6O2.C17H21ClN2O/c1-14(28-23(32)20-21(26)29-30-12-6-11-27-22(20)30)18-13-15-7-5-10-17(25)19(15)24(33)31(18)16-8-3-2-4-9-16;1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13/h5-7,10-14,16H,2-4,8-9H2,1H3,(H2,26,29)(H,28,32);5-6,9-11,13H,2-4,7-8,19H2,1H3/t14-;11-/m00/s1
• InChIKey: LQBMFHMCDOTKBH-YLLOQBOYSA-N
• XLogP: 8.46
• TPSA: 155.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.78
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(8-chloro-2-cyclohexyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-cyclohexylisoquinolin-1-one?

The IUPAC name of 2-amino-N-[(1S)-1-(8-chloro-2-cyclohexyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-cyclohexylisoquinolin-1-one (CID 159423656) is 2-amino-N-[(1S)-1-(8-chloro-2-cyclohexyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-cyclohexylisoquinolin-1-one.

What is the SMILES notation for 2-amino-N-[(1S)-1-(8-chloro-2-cyclohexyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-cyclohexylisoquinolin-1-one?

The canonical SMILES for 2-amino-N-[(1S)-1-(8-chloro-2-cyclohexyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-cyclohexylisoquinolin-1-one is C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1C1CCCCC1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1C1CCCCC1.

What is the InChIKey of 2-amino-N-[(1S)-1-(8-chloro-2-cyclohexyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-cyclohexylisoquinolin-1-one?

The InChIKey is LQBMFHMCDOTKBH-YLLOQBOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2.C17H21ClN2O/c1-14(28-23(32)20-21(26)29-30-12-6-11-27-22(20)30)18-13-15-7-5-10-17(25)19(15)24(33)31(18)16-8-3-2-4-9-16;1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13/h5-7,10-14,16H,2-4,8-9H2,1H3,(H2,26,29)(H,28,32);5-6,9-11,13H,2-4,7-8,19H2,1H3/t14-;11-/m00/s1.

What are the key properties of 2-amino-N-[(1S)-1-(8-chloro-2-cyclohexyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-cyclohexylisoquinolin-1-one?

2-amino-N-[(1S)-1-(8-chloro-2-cyclohexyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-cyclohexylisoquinolin-1-one has a molecular weight of 769.78 g/mol, XLogP of 8.46, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-(8-chloro-2-cyclohexyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-cyclohexylisoquinolin-1-one is sourced from PubChem (CID 159423656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).