7-amino-N-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]isoquinoline-8-carboxamide

C29H26N4O3 — CID 87563688

About 7-amino-N-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]isoquinoline-8-carboxamide

7-amino-N-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]isoquinoline-8-carboxamide (PubChem CID 87563688) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is 7-amino-N-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 7-amino-N-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]isoquinoline-8-carboxamide
• PubChem CID: 87563688
• Molecular Formula: C29H26N4O3
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.20
• IUPAC Name: 7-amino-N-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]isoquinoline-8-carboxamide
• SMILES: Nc1c(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)cc2ccncc2c1C(=O)NO
• InChI: InChI=1S/C29H26N4O3/c30-28-25(17-24-11-12-31-18-26(24)27(28)29(34)32-35)23-9-7-21(8-10-23)2-1-20-3-5-22(6-4-20)19-33-13-15-36-16-14-33/h3-12,17-18,35H,13-16,19,30H2,(H,32,34)
• InChIKey: CSXOEZYRPVZXDN-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 100.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]isoquinoline-8-carboxamide?

The IUPAC name of 7-amino-N-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]isoquinoline-8-carboxamide (CID 87563688) is 7-amino-N-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]isoquinoline-8-carboxamide.

What is the SMILES notation for 7-amino-N-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]isoquinoline-8-carboxamide?

The canonical SMILES for 7-amino-N-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]isoquinoline-8-carboxamide is Nc1c(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)cc2ccncc2c1C(=O)NO.

What is the InChIKey of 7-amino-N-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]isoquinoline-8-carboxamide?

The InChIKey is CSXOEZYRPVZXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c30-28-25(17-24-11-12-31-18-26(24)27(28)29(34)32-35)23-9-7-21(8-10-23)2-1-20-3-5-22(6-4-20)19-33-13-15-36-16-14-33/h3-12,17-18,35H,13-16,19,30H2,(H,32,34).

What are the key properties of 7-amino-N-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]isoquinoline-8-carboxamide?

7-amino-N-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]isoquinoline-8-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-N-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]isoquinoline-8-carboxamide is sourced from PubChem (CID 87563688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).