(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6,7-dimethoxy-3-methylquinoxalin-2-yl)amino]propan-2-ol

C23H28N4O3 — CID 99788403

About (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6,7-dimethoxy-3-methylquinoxalin-2-yl)amino]propan-2-ol

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6,7-dimethoxy-3-methylquinoxalin-2-yl)amino]propan-2-ol (PubChem CID 99788403) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6,7-dimethoxy-3-methylquinoxalin-2-yl)amino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6,7-dimethoxy-3-methylquinoxalin-2-yl)amino]propan-2-ol
• PubChem CID: 99788403
• Molecular Formula: C23H28N4O3
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.22
• IUPAC Name: (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6,7-dimethoxy-3-methylquinoxalin-2-yl)amino]propan-2-ol
• SMILES: COc1cc2nc(C)c(NC[C@H](O)CN3CCc4ccccc4C3)nc2cc1OC
• InChI: InChI=1S/C23H28N4O3/c1-15-23(26-20-11-22(30-3)21(29-2)10-19(20)25-15)24-12-18(28)14-27-9-8-16-6-4-5-7-17(16)13-27/h4-7,10-11,18,28H,8-9,12-14H2,1-3H3,(H,24,26)/t18-/m0/s1
• InChIKey: PYJADNQYVNGFSC-SFHVURJKSA-N
• XLogP: 2.79
• TPSA: 79.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6,7-dimethoxy-3-methylquinoxalin-2-yl)amino]propan-2-ol?

The IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6,7-dimethoxy-3-methylquinoxalin-2-yl)amino]propan-2-ol (CID 99788403) is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6,7-dimethoxy-3-methylquinoxalin-2-yl)amino]propan-2-ol.

What is the SMILES notation for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6,7-dimethoxy-3-methylquinoxalin-2-yl)amino]propan-2-ol?

The canonical SMILES for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6,7-dimethoxy-3-methylquinoxalin-2-yl)amino]propan-2-ol is COc1cc2nc(C)c(NC[C@H](O)CN3CCc4ccccc4C3)nc2cc1OC.

What is the InChIKey of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6,7-dimethoxy-3-methylquinoxalin-2-yl)amino]propan-2-ol?

The InChIKey is PYJADNQYVNGFSC-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-15-23(26-20-11-22(30-3)21(29-2)10-19(20)25-15)24-12-18(28)14-27-9-8-16-6-4-5-7-17(16)13-27/h4-7,10-11,18,28H,8-9,12-14H2,1-3H3,(H,24,26)/t18-/m0/s1.

What are the key properties of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6,7-dimethoxy-3-methylquinoxalin-2-yl)amino]propan-2-ol?

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6,7-dimethoxy-3-methylquinoxalin-2-yl)amino]propan-2-ol has a molecular weight of 408.50 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6,7-dimethoxy-3-methylquinoxalin-2-yl)amino]propan-2-ol is sourced from PubChem (CID 99788403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).