N'-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(methylamino)-N-methylidene-1,3-thiazole-4-carboximidamide

C29H26N6O2S — CID 137067563

About N'-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(methylamino)-N-methylidene-1,3-thiazole-4-carboximidamide

N'-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(methylamino)-N-methylidene-1,3-thiazole-4-carboximidamide (PubChem CID 137067563) has the molecular formula C29H26N6O2S and a molecular weight of 522.63 g/mol. Its IUPAC name is N'-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(methylamino)-N-methylidene-1,3-thiazole-4-carboximidamide.

Molecular Properties

• Compound Name: N'-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(methylamino)-N-methylidene-1,3-thiazole-4-carboximidamide
• PubChem CID: 137067563
• Molecular Formula: C29H26N6O2S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.18
• IUPAC Name: N'-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(methylamino)-N-methylidene-1,3-thiazole-4-carboximidamide
• SMILES: C=N/C(=N\[C@@H](C)c1cc2cccc(-c3cncc(OC)c3)c2c(=O)n1-c1ccccc1)c1ncsc1NC
• InChI: InChI=1S/C29H26N6O2S/c1-18(34-27(30-2)26-28(31-3)38-17-33-26)24-14-19-9-8-12-23(20-13-22(37-4)16-32-15-20)25(19)29(36)35(24)21-10-6-5-7-11-21/h5-18,31H,2H2,1,3-4H3/b34-27-/t18-/m0/s1
• InChIKey: UDNZSXHHWCMSHW-HLFPVBJPSA-N
• XLogP: 5.77
• TPSA: 93.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(methylamino)-N-methylidene-1,3-thiazole-4-carboximidamide?

The IUPAC name of N'-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(methylamino)-N-methylidene-1,3-thiazole-4-carboximidamide (CID 137067563) is N'-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(methylamino)-N-methylidene-1,3-thiazole-4-carboximidamide.

What is the SMILES notation for N'-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(methylamino)-N-methylidene-1,3-thiazole-4-carboximidamide?

The canonical SMILES for N'-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(methylamino)-N-methylidene-1,3-thiazole-4-carboximidamide is C=N/C(=N\[C@@H](C)c1cc2cccc(-c3cncc(OC)c3)c2c(=O)n1-c1ccccc1)c1ncsc1NC.

What is the InChIKey of N'-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(methylamino)-N-methylidene-1,3-thiazole-4-carboximidamide?

The InChIKey is UDNZSXHHWCMSHW-HLFPVBJPSA-N. The full InChI is InChI=1S/C29H26N6O2S/c1-18(34-27(30-2)26-28(31-3)38-17-33-26)24-14-19-9-8-12-23(20-13-22(37-4)16-32-15-20)25(19)29(36)35(24)21-10-6-5-7-11-21/h5-18,31H,2H2,1,3-4H3/b34-27-/t18-/m0/s1.

What are the key properties of N'-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(methylamino)-N-methylidene-1,3-thiazole-4-carboximidamide?

N'-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(methylamino)-N-methylidene-1,3-thiazole-4-carboximidamide has a molecular weight of 522.63 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(methylamino)-N-methylidene-1,3-thiazole-4-carboximidamide is sourced from PubChem (CID 137067563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).