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

C29H28N6O3 — CID 144926563

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

3-amino-N-[1-[8-(3-hydroxybut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide (PubChem CID 144926563) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is 3-amino-N-[1-[8-(3-hydroxybut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[1-[8-(3-hydroxybut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide
• PubChem CID: 144926563
• Molecular Formula: C29H28N6O3
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.22
• IUPAC Name: 3-amino-N-[1-[8-(3-hydroxybut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide
• SMILES: C=C/C=N\c1c(C(=O)NC(C)c2cc3cccc(C#CC(C)O)c3c(=O)n2-c2ccccc2)c(N)nn1C
• InChI: InChI=1S/C29H28N6O3/c1-5-16-31-27-25(26(30)33-34(27)4)28(37)32-19(3)23-17-21-11-9-10-20(15-14-18(2)36)24(21)29(38)35(23)22-12-7-6-8-13-22/h5-13,16-19,36H,1H2,2-4H3,(H2,30,33)(H,32,37)/b31-16-
• InChIKey: BREBZHUEDYXXSY-ACXHZZMFSA-N
• XLogP: 3.42
• TPSA: 127.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-amino-N-[1-[8-(3-hydroxybut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide (CID 144926563) is 3-amino-N-[1-[8-(3-hydroxybut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide.

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

The canonical SMILES for 3-amino-N-[1-[8-(3-hydroxybut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide is C=C/C=N\c1c(C(=O)NC(C)c2cc3cccc(C#CC(C)O)c3c(=O)n2-c2ccccc2)c(N)nn1C.

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

The InChIKey is BREBZHUEDYXXSY-ACXHZZMFSA-N. The full InChI is InChI=1S/C29H28N6O3/c1-5-16-31-27-25(26(30)33-34(27)4)28(37)32-19(3)23-17-21-11-9-10-20(15-14-18(2)36)24(21)29(38)35(23)22-12-7-6-8-13-22/h5-13,16-19,36H,1H2,2-4H3,(H2,30,33)(H,32,37)/b31-16-.

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

3-amino-N-[1-[8-(3-hydroxybut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide has a molecular weight of 508.58 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[1-[8-(3-hydroxybut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide is sourced from PubChem (CID 144926563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).