2-amino-N-[1-[8-(3-morpholin-4-ylprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

C31H30N7O3+ — CID 152855545

About 2-amino-N-[1-[8-(3-morpholin-4-ylprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

2-amino-N-[1-[8-(3-morpholin-4-ylprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 152855545) has the molecular formula C31H30N7O3+ and a molecular weight of 548.63 g/mol. Its IUPAC name is 2-amino-N-[1-[8-(3-morpholin-4-ylprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[8-(3-morpholin-4-ylprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• PubChem CID: 152855545
• Molecular Formula: C31H30N7O3+
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.24
• IUPAC Name: 2-amino-N-[1-[8-(3-morpholin-4-ylprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)[nH][n+]2cccnc12)c1cc2cccc(C#CCN3CCOCC3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H29N7O3/c1-21(34-30(39)27-28(32)35-37-15-7-13-33-29(27)37)25-20-23-9-5-8-22(10-6-14-36-16-18-41-19-17-36)26(23)31(40)38(25)24-11-3-2-4-12-24/h2-5,7-9,11-13,15,20-21H,14,16-19H2,1H3,(H3,32,34,35,39)/p+1
• InChIKey: TUVSTYLLCWGHPB-UHFFFAOYSA-O
• XLogP: 2.21
• TPSA: 122.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[8-(3-morpholin-4-ylprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[8-(3-morpholin-4-ylprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 152855545) is 2-amino-N-[1-[8-(3-morpholin-4-ylprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[8-(3-morpholin-4-ylprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[8-(3-morpholin-4-ylprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is CC(NC(=O)c1c(N)[nH][n+]2cccnc12)c1cc2cccc(C#CCN3CCOCC3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[1-[8-(3-morpholin-4-ylprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The InChIKey is TUVSTYLLCWGHPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H29N7O3/c1-21(34-30(39)27-28(32)35-37-15-7-13-33-29(27)37)25-20-23-9-5-8-22(10-6-14-36-16-18-41-19-17-36)26(23)31(40)38(25)24-11-3-2-4-12-24/h2-5,7-9,11-13,15,20-21H,14,16-19H2,1H3,(H3,32,34,35,39)/p+1.

What are the key properties of 2-amino-N-[1-[8-(3-morpholin-4-ylprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

2-amino-N-[1-[8-(3-morpholin-4-ylprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 548.63 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[8-(3-morpholin-4-ylprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 152855545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).