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

C33H30N9O3+ — CID 148883569

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

2-amino-N-[1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 148883569) has the molecular formula C33H30N9O3+ and a molecular weight of 600.66 g/mol. Its IUPAC name is 2-amino-N-[1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-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-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• PubChem CID: 148883569
• Molecular Formula: C33H30N9O3+
• Molecular Weight: 600.66 g/mol
• Exact Mass: 600.25
• IUPAC Name: 2-amino-N-[1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• SMILES: CC(N)C(=O)c1c(C#Cc2cccc3cc(C(C)NC(=O)c4c(N)[nH][n+]5cccnc45)n(-c4ccccc4)c(=O)c23)cnn1C
• InChI: InChI=1S/C33H29N9O3/c1-19(34)29(43)28-23(18-37-40(28)3)14-13-21-9-7-10-22-17-25(42(33(45)26(21)22)24-11-5-4-6-12-24)20(2)38-32(44)27-30(35)39-41-16-8-15-36-31(27)41/h4-12,15-20H,34H2,1-3H3,(H3,35,38,39,44)/p+1
• InChIKey: IGYSFJBGWQRFPR-UHFFFAOYSA-O
• XLogP: 2.19
• TPSA: 170.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.66
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-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-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 148883569) is 2-amino-N-[1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-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-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-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-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is CC(N)C(=O)c1c(C#Cc2cccc3cc(C(C)NC(=O)c4c(N)[nH][n+]5cccnc45)n(-c4ccccc4)c(=O)c23)cnn1C.

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

The InChIKey is IGYSFJBGWQRFPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H29N9O3/c1-19(34)29(43)28-23(18-37-40(28)3)14-13-21-9-7-10-22-17-25(42(33(45)26(21)22)24-11-5-4-6-12-24)20(2)38-32(44)27-30(35)39-41-16-8-15-36-31(27)41/h4-12,15-20H,34H2,1-3H3,(H3,35,38,39,44)/p+1.

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

2-amino-N-[1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 600.66 g/mol, XLogP of 2.19, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 148883569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).