N-[(1R)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminoimidazo[1,2-b]pyridazine-3-carboxamide

C29H25N7O3 — CID 118004264

About N-[(1R)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminoimidazo[1,2-b]pyridazine-3-carboxamide

N-[(1R)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminoimidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 118004264) has the molecular formula C29H25N7O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is N-[(1R)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminoimidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminoimidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 118004264
• Molecular Formula: C29H25N7O3
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.20
• IUPAC Name: N-[(1R)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminoimidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CC(=O)NCC#Cc1cccc2cc([C@@H](C)NC(=O)c3c(N)nc4cccnn34)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C29H25N7O3/c1-18(33-28(38)26-27(30)34-24-14-8-16-32-36(24)26)23-17-21-10-6-9-20(11-7-15-31-19(2)37)25(21)29(39)35(23)22-12-4-3-5-13-22/h3-6,8-10,12-14,16-18H,15,30H2,1-2H3,(H,31,37)(H,33,38)/t18-/m1/s1
• InChIKey: QXZNKJYNDLGUOK-GOSISDBHSA-N
• XLogP: 2.59
• TPSA: 136.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminoimidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of N-[(1R)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminoimidazo[1,2-b]pyridazine-3-carboxamide (CID 118004264) is N-[(1R)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminoimidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminoimidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminoimidazo[1,2-b]pyridazine-3-carboxamide is CC(=O)NCC#Cc1cccc2cc([C@@H](C)NC(=O)c3c(N)nc4cccnn34)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of N-[(1R)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminoimidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is QXZNKJYNDLGUOK-GOSISDBHSA-N. The full InChI is InChI=1S/C29H25N7O3/c1-18(33-28(38)26-27(30)34-24-14-8-16-32-36(24)26)23-17-21-10-6-9-20(11-7-15-31-19(2)37)25(21)29(39)35(23)22-12-4-3-5-13-22/h3-6,8-10,12-14,16-18H,15,30H2,1-2H3,(H,31,37)(H,33,38)/t18-/m1/s1.

What are the key properties of N-[(1R)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminoimidazo[1,2-b]pyridazine-3-carboxamide?

N-[(1R)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminoimidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 519.57 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminoimidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 118004264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).