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

C30H29N9O3 — CID 144824853

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

3-amino-1-methyl-N-[1-[8-[(1-methylpyrazole-4-carbonyl)amino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide (PubChem CID 144824853) has the molecular formula C30H29N9O3 and a molecular weight of 563.62 g/mol. Its IUPAC name is 3-amino-1-methyl-N-[1-[8-[(1-methylpyrazole-4-carbonyl)amino]-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-[(1-methylpyrazole-4-carbonyl)amino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide
• PubChem CID: 144824853
• Molecular Formula: C30H29N9O3
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.24
• IUPAC Name: 3-amino-1-methyl-N-[1-[8-[(1-methylpyrazole-4-carbonyl)amino]-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(NC(=O)c4cnn(C)c4)c3c(=O)n2-c2ccccc2)c(N)nn1C
• InChI: InChI=1S/C30H29N9O3/c1-5-14-32-27-25(26(31)36-38(27)4)29(41)34-18(2)23-15-19-10-9-13-22(35-28(40)20-16-33-37(3)17-20)24(19)30(42)39(23)21-11-7-6-8-12-21/h5-18H,1H2,2-4H3,(H2,31,36)(H,34,41)(H,35,40)/b32-14-
• InChIKey: XZLLWBQENRPSGJ-LPEPFOFCSA-N
• XLogP: 3.67
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-N-[1-[8-[(1-methylpyrazole-4-carbonyl)amino]-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-[(1-methylpyrazole-4-carbonyl)amino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide (CID 144824853) is 3-amino-1-methyl-N-[1-[8-[(1-methylpyrazole-4-carbonyl)amino]-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-[(1-methylpyrazole-4-carbonyl)amino]-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-[(1-methylpyrazole-4-carbonyl)amino]-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(NC(=O)c4cnn(C)c4)c3c(=O)n2-c2ccccc2)c(N)nn1C.

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

The InChIKey is XZLLWBQENRPSGJ-LPEPFOFCSA-N. The full InChI is InChI=1S/C30H29N9O3/c1-5-14-32-27-25(26(31)36-38(27)4)29(41)34-18(2)23-15-19-10-9-13-22(35-28(40)20-16-33-37(3)17-20)24(19)30(42)39(23)21-11-7-6-8-12-21/h5-18H,1H2,2-4H3,(H2,31,36)(H,34,41)(H,35,40)/b32-14-.

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

3-amino-1-methyl-N-[1-[8-[(1-methylpyrazole-4-carbonyl)amino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide has a molecular weight of 563.62 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-methyl-N-[1-[8-[(1-methylpyrazole-4-carbonyl)amino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide is sourced from PubChem (CID 144824853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).