4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide

C29H33ClN4O2 — CID 134277019

About 4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide

4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide (PubChem CID 134277019) has the molecular formula C29H33ClN4O2 and a molecular weight of 505.06 g/mol. Its IUPAC name is 4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
• PubChem CID: 134277019
• Molecular Formula: C29H33ClN4O2
• Molecular Weight: 505.06 g/mol
• Exact Mass: 504.23
• IUPAC Name: 4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
• SMILES: CCN(CC)CC(O)CNC(=O)c1ccc(C#Cc2c(NCC3CC3)ncc3ccc(Cl)cc23)cc1
• InChI: InChI=1S/C29H33ClN4O2/c1-3-34(4-2)19-25(35)18-33-29(36)22-10-7-20(8-11-22)9-14-26-27-15-24(30)13-12-23(27)17-32-28(26)31-16-21-5-6-21/h7-8,10-13,15,17,21,25,35H,3-6,16,18-19H2,1-2H3,(H,31,32)(H,33,36)
• InChIKey: MIYJQAKKSKZXBJ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 77.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.06
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide?

The IUPAC name of 4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide (CID 134277019) is 4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide.

What is the SMILES notation for 4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide?

The canonical SMILES for 4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide is CCN(CC)CC(O)CNC(=O)c1ccc(C#Cc2c(NCC3CC3)ncc3ccc(Cl)cc23)cc1.

What is the InChIKey of 4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide?

The InChIKey is MIYJQAKKSKZXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O2/c1-3-34(4-2)19-25(35)18-33-29(36)22-10-7-20(8-11-22)9-14-26-27-15-24(30)13-12-23(27)17-32-28(26)31-16-21-5-6-21/h7-8,10-13,15,17,21,25,35H,3-6,16,18-19H2,1-2H3,(H,31,32)(H,33,36).

What are the key properties of 4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide?

4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide has a molecular weight of 505.06 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide is sourced from PubChem (CID 134277019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).