3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichloro-N,N-dimethylbenzamide

C26H29Cl2N5O2 — CID 165154435

About 3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichloro-N,N-dimethylbenzamide

3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichloro-N,N-dimethylbenzamide (PubChem CID 165154435) has the molecular formula C26H29Cl2N5O2 and a molecular weight of 514.46 g/mol. Its IUPAC name is 3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichloro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichloro-N,N-dimethylbenzamide
• PubChem CID: 165154435
• Molecular Formula: C26H29Cl2N5O2
• Molecular Weight: 514.46 g/mol
• Exact Mass: 513.17
• IUPAC Name: 3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichloro-N,N-dimethylbenzamide
• SMILES: Cc1cc(-c2cnc(N)c(OC(C)c3c(Cl)ccc(C(=O)N(C)C)c3Cl)n2)cc2c1CCN(C)C2
• InChI: InChI=1S/C26H29Cl2N5O2/c1-14-10-16(11-17-13-33(5)9-8-18(14)17)21-12-30-24(29)25(31-21)35-15(2)22-20(27)7-6-19(23(22)28)26(34)32(3)4/h6-7,10-12,15H,8-9,13H2,1-5H3,(H2,29,30)
• InChIKey: HJNUFPQVJWYMNV-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 84.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichloro-N,N-dimethylbenzamide?

The IUPAC name of 3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichloro-N,N-dimethylbenzamide (CID 165154435) is 3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichloro-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichloro-N,N-dimethylbenzamide?

The canonical SMILES for 3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichloro-N,N-dimethylbenzamide is Cc1cc(-c2cnc(N)c(OC(C)c3c(Cl)ccc(C(=O)N(C)C)c3Cl)n2)cc2c1CCN(C)C2.

What is the InChIKey of 3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichloro-N,N-dimethylbenzamide?

The InChIKey is HJNUFPQVJWYMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N5O2/c1-14-10-16(11-17-13-33(5)9-8-18(14)17)21-12-30-24(29)25(31-21)35-15(2)22-20(27)7-6-19(23(22)28)26(34)32(3)4/h6-7,10-12,15H,8-9,13H2,1-5H3,(H2,29,30).

What are the key properties of 3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichloro-N,N-dimethylbenzamide?

3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichloro-N,N-dimethylbenzamide has a molecular weight of 514.46 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichloro-N,N-dimethylbenzamide is sourced from PubChem (CID 165154435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).