8-chloro-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C23H21ClN6O — CID 126698387

About 8-chloro-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

8-chloro-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 126698387) has the molecular formula C23H21ClN6O and a molecular weight of 432.92 g/mol. Its IUPAC name is 8-chloro-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 8-chloro-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
• PubChem CID: 126698387
• Molecular Formula: C23H21ClN6O
• Molecular Weight: 432.92 g/mol
• Exact Mass: 432.15
• IUPAC Name: 8-chloro-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
• SMILES: C=C/C=C\C=C(/C)n1c([C@H](C)Nc2ncnc3nc[nH]c23)cc2cccc(Cl)c2c1=O
• InChI: InChI=1S/C23H21ClN6O/c1-4-5-6-8-14(2)30-18(11-16-9-7-10-17(24)19(16)23(30)31)15(3)29-22-20-21(26-12-25-20)27-13-28-22/h4-13,15H,1H2,2-3H3,(H2,25,26,27,28,29)/b6-5-,14-8+/t15-/m0/s1
• InChIKey: UZMXSWJRUNOEMA-HMWRZIPWSA-N
• XLogP: 5.10
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.92
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?

The IUPAC name of 8-chloro-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 126698387) is 8-chloro-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

What is the SMILES notation for 8-chloro-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?

The canonical SMILES for 8-chloro-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is C=C/C=C\C=C(/C)n1c([C@H](C)Nc2ncnc3nc[nH]c23)cc2cccc(Cl)c2c1=O.

What is the InChIKey of 8-chloro-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?

The InChIKey is UZMXSWJRUNOEMA-HMWRZIPWSA-N. The full InChI is InChI=1S/C23H21ClN6O/c1-4-5-6-8-14(2)30-18(11-16-9-7-10-17(24)19(16)23(30)31)15(3)29-22-20-21(26-12-25-20)27-13-28-22/h4-13,15H,1H2,2-3H3,(H2,25,26,27,28,29)/b6-5-,14-8+/t15-/m0/s1.

What are the key properties of 8-chloro-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?

8-chloro-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 432.92 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 126698387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).