4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine

C26H26N6O2 — CID 23293018

About 4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine

4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine (PubChem CID 23293018) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine.

Molecular Properties

• Compound Name: 4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
• PubChem CID: 23293018
• Molecular Formula: C26H26N6O2
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.21
• IUPAC Name: 4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
• SMILES: CCNc1cc2ncnc(NCc3ccccc3N3CCc4ccccc4C3)c2cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H26N6O2/c1-2-27-23-14-22-21(13-25(23)32(33)34)26(30-17-29-22)28-15-19-8-5-6-10-24(19)31-12-11-18-7-3-4-9-20(18)16-31/h3-10,13-14,17,27H,2,11-12,15-16H2,1H3,(H,28,29,30)
• InChIKey: URYGQBBBHOPAJP-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 96.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine?

The IUPAC name of 4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine (CID 23293018) is 4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine.

What is the SMILES notation for 4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine?

The canonical SMILES for 4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine is CCNc1cc2ncnc(NCc3ccccc3N3CCc4ccccc4C3)c2cc1[N+](=O)[O-].

What is the InChIKey of 4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine?

The InChIKey is URYGQBBBHOPAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-2-27-23-14-22-21(13-25(23)32(33)34)26(30-17-29-22)28-15-19-8-5-6-10-24(19)31-12-11-18-7-3-4-9-20(18)16-31/h3-10,13-14,17,27H,2,11-12,15-16H2,1H3,(H,28,29,30).

What are the key properties of 4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine?

4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine has a molecular weight of 454.53 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine is sourced from PubChem (CID 23293018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).