3-amino-1-methyl-N-[1-[8-[2-(6-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide

C33H29N7O2 — CID 144824929

About 3-amino-1-methyl-N-[1-[8-[2-(6-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide

3-amino-1-methyl-N-[1-[8-[2-(6-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide (PubChem CID 144824929) has the molecular formula C33H29N7O2 and a molecular weight of 555.64 g/mol. Its IUPAC name is 3-amino-1-methyl-N-[1-[8-[2-(6-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-1-methyl-N-[1-[8-[2-(6-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide
• PubChem CID: 144824929
• Molecular Formula: C33H29N7O2
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.24
• IUPAC Name: 3-amino-1-methyl-N-[1-[8-[2-(6-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide
• SMILES: C=C/C=N\c1c(C(=O)NC(C)c2cc3cccc(C#Cc4ccc(C)nc4)c3c(=O)n2-c2ccccc2)c(N)nn1C
• InChI: InChI=1S/C33H29N7O2/c1-5-18-35-31-29(30(34)38-39(31)4)32(41)37-22(3)27-19-25-11-9-10-24(17-16-23-15-14-21(2)36-20-23)28(25)33(42)40(27)26-12-7-6-8-13-26/h5-15,18-20,22H,1H2,2-4H3,(H2,34,38)(H,37,41)/b35-18-
• InChIKey: IXPMQUPYMVHOHV-AEUUOICLSA-N
• XLogP: 4.79
• TPSA: 120.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
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-1-methyl-N-[1-[8-[2-(6-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide?

The IUPAC name of 3-amino-1-methyl-N-[1-[8-[2-(6-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide (CID 144824929) is 3-amino-1-methyl-N-[1-[8-[2-(6-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide.

What is the SMILES notation for 3-amino-1-methyl-N-[1-[8-[2-(6-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide?

The canonical SMILES for 3-amino-1-methyl-N-[1-[8-[2-(6-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide is C=C/C=N\c1c(C(=O)NC(C)c2cc3cccc(C#Cc4ccc(C)nc4)c3c(=O)n2-c2ccccc2)c(N)nn1C.

What is the InChIKey of 3-amino-1-methyl-N-[1-[8-[2-(6-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide?

The InChIKey is IXPMQUPYMVHOHV-AEUUOICLSA-N. The full InChI is InChI=1S/C33H29N7O2/c1-5-18-35-31-29(30(34)38-39(31)4)32(41)37-22(3)27-19-25-11-9-10-24(17-16-23-15-14-21(2)36-20-23)28(25)33(42)40(27)26-12-7-6-8-13-26/h5-15,18-20,22H,1H2,2-4H3,(H2,34,38)(H,37,41)/b35-18-.

What are the key properties of 3-amino-1-methyl-N-[1-[8-[2-(6-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide?

3-amino-1-methyl-N-[1-[8-[2-(6-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide has a molecular weight of 555.64 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-methyl-N-[1-[8-[2-(6-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide is sourced from PubChem (CID 144824929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).