N-[3-[3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinolin-6-yl]prop-2-ynyl]-N'-hydroxyhexanediamide

C35H41N5O5 — CID 160537649

About N-[3-[3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinolin-6-yl]prop-2-ynyl]-N'-hydroxyhexanediamide

N-[3-[3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinolin-6-yl]prop-2-ynyl]-N'-hydroxyhexanediamide (PubChem CID 160537649) has the molecular formula C35H41N5O5 and a molecular weight of 611.74 g/mol. Its IUPAC name is N-[3-[3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinolin-6-yl]prop-2-ynyl]-N'-hydroxyhexanediamide.

Molecular Properties

• Compound Name: N-[3-[3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinolin-6-yl]prop-2-ynyl]-N'-hydroxyhexanediamide
• PubChem CID: 160537649
• Molecular Formula: C35H41N5O5
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.31
• IUPAC Name: N-[3-[3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinolin-6-yl]prop-2-ynyl]-N'-hydroxyhexanediamide
• SMILES: CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(C#CCNC(=O)CCCCC(=O)NO)cc23)cc1
• InChI: InChI=1S/C35H41N5O5/c1-3-40(4-2)24-29(41)18-20-32(42)27-15-11-25(12-16-27)14-19-30-31-22-26(13-17-28(31)23-38-35(30)36)8-7-21-37-33(43)9-5-6-10-34(44)39-45/h11-13,15-17,22-23,29,41,45H,3-6,9-10,18,20-21,24H2,1-2H3,(H2,36,38)(H,37,43)(H,39,44)
• InChIKey: ULEJMOQAGCWYLK-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 157.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[3-[3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinolin-6-yl]prop-2-ynyl]-N'-hydroxyhexanediamide?

The IUPAC name of N-[3-[3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinolin-6-yl]prop-2-ynyl]-N'-hydroxyhexanediamide (CID 160537649) is N-[3-[3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinolin-6-yl]prop-2-ynyl]-N'-hydroxyhexanediamide.

What is the SMILES notation for N-[3-[3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinolin-6-yl]prop-2-ynyl]-N'-hydroxyhexanediamide?

The canonical SMILES for N-[3-[3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinolin-6-yl]prop-2-ynyl]-N'-hydroxyhexanediamide is CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(C#CCNC(=O)CCCCC(=O)NO)cc23)cc1.

What is the InChIKey of N-[3-[3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinolin-6-yl]prop-2-ynyl]-N'-hydroxyhexanediamide?

The InChIKey is ULEJMOQAGCWYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O5/c1-3-40(4-2)24-29(41)18-20-32(42)27-15-11-25(12-16-27)14-19-30-31-22-26(13-17-28(31)23-38-35(30)36)8-7-21-37-33(43)9-5-6-10-34(44)39-45/h11-13,15-17,22-23,29,41,45H,3-6,9-10,18,20-21,24H2,1-2H3,(H2,36,38)(H,37,43)(H,39,44).

What are the key properties of N-[3-[3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinolin-6-yl]prop-2-ynyl]-N'-hydroxyhexanediamide?

N-[3-[3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinolin-6-yl]prop-2-ynyl]-N'-hydroxyhexanediamide has a molecular weight of 611.74 g/mol, XLogP of 3.42, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinolin-6-yl]prop-2-ynyl]-N'-hydroxyhexanediamide is sourced from PubChem (CID 160537649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).