3-amino-1-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide

C30H32N6O2 — CID 144926864

About 3-amino-1-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide

3-amino-1-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide (PubChem CID 144926864) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 3-amino-1-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-1-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide
• PubChem CID: 144926864
• Molecular Formula: C30H32N6O2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.26
• IUPAC Name: 3-amino-1-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide
• SMILES: C=CCNc1c(C(=O)NC(C)c2cc3cccc(C#CC(C)C)c3c(=O)n2-c2ccccc2)c(N)nn1C
• InChI: InChI=1S/C30H32N6O2/c1-6-17-32-28-26(27(31)34-35(28)5)29(37)33-20(4)24-18-22-12-10-11-21(16-15-19(2)3)25(22)30(38)36(24)23-13-8-7-9-14-23/h6-14,18-20,32H,1,17H2,2-5H3,(H2,31,34)(H,33,37)
• InChIKey: SJICAQUKSUPSOX-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 106.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide?

The IUPAC name of 3-amino-1-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide (CID 144926864) is 3-amino-1-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide.

What is the SMILES notation for 3-amino-1-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide?

The canonical SMILES for 3-amino-1-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide is C=CCNc1c(C(=O)NC(C)c2cc3cccc(C#CC(C)C)c3c(=O)n2-c2ccccc2)c(N)nn1C.

What is the InChIKey of 3-amino-1-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide?

The InChIKey is SJICAQUKSUPSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-6-17-32-28-26(27(31)34-35(28)5)29(37)33-20(4)24-18-22-12-10-11-21(16-15-19(2)3)25(22)30(38)36(24)23-13-8-7-9-14-23/h6-14,18-20,32H,1,17H2,2-5H3,(H2,31,34)(H,33,37).

What are the key properties of 3-amino-1-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide?

3-amino-1-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide has a molecular weight of 508.63 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 144926864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).